2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid

C41H58F2N2O11 — CID 123663849

IUPAC2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(C)cc1C(=O)O.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(O)cc1C(=O)O
InChIInChI=1S/C21H30FNO5.C20H28FNO6/c1-13-5-7-15(8-6-13)20(24)23(16(11-27-3)12-28-4)19-10-18(22)14(2)9-17(19)21(25)26;1-12-4-6-13(7-5-12)19(24)22(14(10-27-2)11-28-3)17-9-16(21)18(23)8-15(17)20(25)26/h9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,25,26);8-9,12-14,23H,4-7,10-11H2,1-3H3,(H,25,26)
InChIKeyJWVKXAHYTYGOQI-UHFFFAOYSA-N
MW792.91 g/mol
LogP6.70
Rot. Bonds16

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid (PubChem CID 123663849) has the molecular formula C41H58F2N2O11 and a molecular weight of 792.91 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid
PubChem CID123663849
Molecular FormulaC41H58F2N2O11
Molecular Weight792.91 g/mol
Exact Mass792.40
IUPAC Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(C)cc1C(=O)O.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(O)cc1C(=O)O
InChIInChI=1S/C21H30FNO5.C20H28FNO6/c1-13-5-7-15(8-6-13)20(24)23(16(11-27-3)12-28-4)19-10-18(22)14(2)9-17(19)21(25)26;1-12-4-6-13(7-5-12)19(24)22(14(10-27-2)11-28-3)17-9-16(21)18(23)8-15(17)20(25)26/h9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,25,26);8-9,12-14,23H,4-7,10-11H2,1-3H3,(H,25,26)
InChIKeyJWVKXAHYTYGOQI-UHFFFAOYSA-N
XLogP6.70
TPSA172.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.91
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid with MolForge

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Related Compounds

methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate
CID 70999461
methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;ethane
CID 143819410
4,5-difluoro-2-nitrobenzoic acid;4-fluoro-5-methyl-2-nitrobenzoic acid;methyl 2-amino-4-fluoro-5-methylbenzoate;4-methylcyclohexane-1-carbonyl chloride;4-methylcyclohexane-1-carboxylic acid;methyl 2-(1,3-dihydroxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-4-fluoro-5-methylbenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoate;methyl 4-fluoro-5-methyl-2-nitrobenzoate;chloride
CID 162116974
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid
CID 58115653
2-[(4-ethylcyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid
CID 163806284
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid
CID 58115816
methyl 2-[1,3-dimethoxypropan-2-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]-4-fluoro-5-hydroxybenzoate
CID 143819335
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid
CID 67473498
methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-formyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 58115775
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 58115735
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 158248212

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid?
The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid (CID 123663849) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid?
The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(C)cc1C(=O)O.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(O)cc1C(=O)O.
What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid?
The InChIKey is JWVKXAHYTYGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO5.C20H28FNO6/c1-13-5-7-15(8-6-13)20(24)23(16(11-27-3)12-28-4)19-10-18(22)14(2)9-17(19)21(25)26;1-12-4-6-13(7-5-12)19(24)22(14(10-27-2)11-28-3)17-9-16(21)18(23)8-15(17)20(25)26/h9-10,13,15-16H,5-8,11-12H2,1-4H3,(H,25,26);8-9,12-14,23H,4-7,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid?
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid has a molecular weight of 792.91 g/mol, XLogP of 6.70, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 123663849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).