2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid

C166H165F3N14O36 — CID 157423600

IUPAC2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCC(C)CC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCN(C)CC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCOCC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccn1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1cccnc1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccncc1
InChIInChI=1S/C25H20F3NO5.C25H30N2O5.C24H29N3O5.C23H26N2O6.3C23H20N2O5/c1-33-22-14-16(9-13-23(30)29-20-5-3-2-4-19(20)24(31)32)8-12-21(22)34-15-17-6-10-18(11-7-17)25(26,27)28;1-18-11-13-27(14-12-18)15-16-32-22-9-7-19(17-23(22)31-2)8-10-24(28)26-21-6-4-3-5-20(21)25(29)30;1-26-11-13-27(14-12-26)15-16-32-21-9-7-18(17-22(21)31-2)8-10-23(28)25-20-6-4-3-5-19(20)24(29)30;1-29-21-16-17(6-8-20(21)31-15-12-25-10-13-30-14-11-25)7-9-22(26)24-19-5-3-2-4-18(19)23(27)28;1-29-21-14-16(9-11-20(21)30-15-17-6-4-5-13-24-17)10-12-22(26)25-19-8-3-2-7-18(19)23(27)28;1-29-21-13-16(8-10-20(21)30-15-17-5-4-12-24-14-17)9-11-22(26)25-19-7-3-2-6-18(19)23(27)28;1-29-21-14-16(6-8-20(21)30-15-17-10-12-24-13-11-17)7-9-22(26)25-19-5-3-2-4-18(19)23(27)28/h2-14H,15H2,1H3,(H,29,30)(H,31,32);3-10,17-18H,11-16H2,1-2H3,(H,26,28)(H,29,30);3-10,17H,11-16H2,1-2H3,(H,25,28)(H,29,30);2-9,16H,10-15H2,1H3,(H,24,26)(H,27,28);3*2-14H,15H2,1H3,(H,25,26)(H,27,28)/b13-9+;2*10-8+;9-7+;12-10+;11-9+;9-7+
InChIKeyBPRVWXLJFOJAFN-IGIAXGTISA-N
MW2989.20 g/mol
LogP27.28
Rot. Bonds59

About 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 157423600) has the molecular formula C166H165F3N14O36 and a molecular weight of 2989.20 g/mol. Its IUPAC name is 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID157423600
Molecular FormulaC166H165F3N14O36
Molecular Weight2989.20 g/mol
Exact Mass2987.15
IUPAC Name2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCC(C)CC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCN(C)CC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCOCC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccn1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1cccnc1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccncc1
InChIInChI=1S/C25H20F3NO5.C25H30N2O5.C24H29N3O5.C23H26N2O6.3C23H20N2O5/c1-33-22-14-16(9-13-23(30)29-20-5-3-2-4-19(20)24(31)32)8-12-21(22)34-15-17-6-10-18(11-7-17)25(26,27)28;1-18-11-13-27(14-12-18)15-16-32-22-9-7-19(17-23(22)31-2)8-10-24(28)26-21-6-4-3-5-20(21)25(29)30;1-26-11-13-27(14-12-26)15-16-32-21-9-7-18(17-22(21)31-2)8-10-23(28)25-20-6-4-3-5-19(20)24(29)30;1-29-21-16-17(6-8-20(21)31-15-12-25-10-13-30-14-11-25)7-9-22(26)24-19-5-3-2-4-18(19)23(27)28;1-29-21-14-16(9-11-20(21)30-15-17-6-4-5-13-24-17)10-12-22(26)25-19-8-3-2-7-18(19)23(27)28;1-29-21-13-16(8-10-20(21)30-15-17-5-4-12-24-14-17)9-11-22(26)25-19-7-3-2-6-18(19)23(27)28;1-29-21-14-16(6-8-20(21)30-15-17-10-12-24-13-11-17)7-9-22(26)25-19-5-3-2-4-18(19)23(27)28/h2-14H,15H2,1H3,(H,29,30)(H,31,32);3-10,17-18H,11-16H2,1-2H3,(H,26,28)(H,29,30);3-10,17H,11-16H2,1-2H3,(H,25,28)(H,29,30);2-9,16H,10-15H2,1H3,(H,24,26)(H,27,28);3*2-14H,15H2,1H3,(H,25,26)(H,27,28)/b13-9+;2*10-8+;9-7+;12-10+;11-9+;9-7+
InChIKeyBPRVWXLJFOJAFN-IGIAXGTISA-N
XLogP27.28
TPSA654.88 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds59
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002989.20
LogP ≤ 527.28
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54583505
4-[[4-[2-[7-methoxy-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 54586399
Bis(4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid);methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 157330561
cumene;N,N-dimethyl-4-propan-2-ylbenzamide;1,4-di(propan-2-yl)-1,4-diazepane;ethyl 4-propan-2-ylbenzoate;1-fluoro-2-propan-2-ylbenzene;1-(2-methoxyethoxy)-4-propan-2-yl-2-(trifluoromethyl)benzene;1-methoxy-2-propan-2-ylbenzene;4-methoxy-2-propan-2-ylpyridine;(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone;1-methyl-2-propan-2-ylbenzene;morpholin-4-yl-(4-propan-2-ylphenyl)methanone;2-propan-2-ylazetidine;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 157438131
1,1,1,4,4,4-Hexafluorobutane-2,3-dione;methane;3-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane;[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;1-oxidopyridin-1-ium-2-carboxylic acid;dihydrochloride
CID 157655798
5-[[2-(4-Fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid;5-[[2-(4-fluorophenoxy)benzoyl]amino]pyridine-2-carboxylic acid;5-[[2-(4-fluorophenoxy)-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 157699531
5-[[4-(1,1-Difluoroethyl)-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]pyridine-2-carboxylic acid;5-[[2-(4-fluorophenoxy)-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid;5-[[2-phenoxy-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylic acid
CID 157962213
2-[1,3-Bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-[1,3-dipropoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-ylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[1,3-bis(prop-2-enoxy)propan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-(1,3-dihydroxypropan-2-ylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 158362730
2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 5-[[5-ethenyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate;methyl 5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 159100299
amino-[N-chloro-2-methoxycarbonyl-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]azanide;2-[2-methoxycarbonyl-N-(4-methylcyclohexanecarbonyl)-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]anilino]acetic acid;2-[(4-methylcyclohexanecarbonyl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 159560776
2-[[4-(2-Methoxypyridine-4-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-3-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 159722756
2-[[4-(6-Methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[2-(trifluoromethyl)pyridine-4-carbonyl]oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[6-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 159907882

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid (CID 157423600) is 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid is COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCC(C)CC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCN(C)CC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCCN1CCOCC1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccccn1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1cccnc1.COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OCc1ccncc1.
What is the InChIKey of 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is BPRVWXLJFOJAFN-IGIAXGTISA-N. The full InChI is InChI=1S/C25H20F3NO5.C25H30N2O5.C24H29N3O5.C23H26N2O6.3C23H20N2O5/c1-33-22-14-16(9-13-23(30)29-20-5-3-2-4-19(20)24(31)32)8-12-21(22)34-15-17-6-10-18(11-7-17)25(26,27)28;1-18-11-13-27(14-12-18)15-16-32-22-9-7-19(17-23(22)31-2)8-10-24(28)26-21-6-4-3-5-20(21)25(29)30;1-26-11-13-27(14-12-26)15-16-32-21-9-7-18(17-22(21)31-2)8-10-23(28)25-20-6-4-3-5-19(20)24(29)30;1-29-21-16-17(6-8-20(21)31-15-12-25-10-13-30-14-11-25)7-9-22(26)24-19-5-3-2-4-18(19)23(27)28;1-29-21-14-16(9-11-20(21)30-15-17-6-4-5-13-24-17)10-12-22(26)25-19-8-3-2-7-18(19)23(27)28;1-29-21-13-16(8-10-20(21)30-15-17-5-4-12-24-14-17)9-11-22(26)25-19-7-3-2-6-18(19)23(27)28;1-29-21-14-16(6-8-20(21)30-15-17-10-12-24-13-11-17)7-9-22(26)25-19-5-3-2-4-18(19)23(27)28/h2-14H,15H2,1H3,(H,29,30)(H,31,32);3-10,17-18H,11-16H2,1-2H3,(H,26,28)(H,29,30);3-10,17H,11-16H2,1-2H3,(H,25,28)(H,29,30);2-9,16H,10-15H2,1H3,(H,24,26)(H,27,28);3*2-14H,15H2,1H3,(H,25,26)(H,27,28)/b13-9+;2*10-8+;9-7+;12-10+;11-9+;9-7+.
What are the key properties of 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 2989.20 g/mol, XLogP of 27.28, 59 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-[3-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 157423600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).