methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate

C53H50F6N2O8 — CID 159877178

IUPACmethane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate
SMILESC.C.COC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.COC(=O)CC1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C(=O)N1C
InChIInChI=1S/C26H22F3NO4.C25H20F3NO4.2CH4/c1-30-23(14-24(31)33-2)21-11-10-20(13-22(21)25(30)32)34-15-16-4-3-5-18(12-16)17-6-8-19(9-7-17)26(27,28)29;1-32-23(30)13-22-20-10-9-19(12-21(20)24(31)29-22)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;;/h3-13,23H,14-15H2,1-2H3;2-12,22H,13-14H2,1H3,(H,29,31);2*1H4
InChIKeyNTBBQWCRRKAOJW-UHFFFAOYSA-N
MW956.98 g/mol
LogP12.21
Rot. Bonds12

About methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate

methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate (PubChem CID 159877178) has the molecular formula C53H50F6N2O8 and a molecular weight of 956.98 g/mol. Its IUPAC name is methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate.

Molecular Properties

Compound Namemethane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate
PubChem CID159877178
Molecular FormulaC53H50F6N2O8
Molecular Weight956.98 g/mol
Exact Mass956.35
IUPAC Namemethane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate
SMILESC.C.COC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.COC(=O)CC1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C(=O)N1C
InChIInChI=1S/C26H22F3NO4.C25H20F3NO4.2CH4/c1-30-23(14-24(31)33-2)21-11-10-20(13-22(21)25(30)32)34-15-16-4-3-5-18(12-16)17-6-8-19(9-7-17)26(27,28)29;1-32-23(30)13-22-20-10-9-19(12-21(20)24(31)29-22)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;;/h3-13,23H,14-15H2,1-2H3;2-12,22H,13-14H2,1H3,(H,29,31);2*1H4
InChIKeyNTBBQWCRRKAOJW-UHFFFAOYSA-N
XLogP12.21
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.98
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate with MolForge

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Related Compounds

ethyl 3-(4-isopropoxyphenyl)-3-{[(3-oxo-2-propyl-2,3-dihydro-1H-isoindol-4-yl)carbonyl]amino}propanoate
CID 16193720
Ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-[(3-oxo-2-propyl-2,3-dihydro-1H-isoindol-4-YL)formamido]propanoate
CID 16193715
ethyl (3S)-3-[(2-cyclohexyl-3-oxo-1H-isoindole-4-carbonyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 92661384
methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)pyridin-2-yl]phenoxy]benzoyl]amino]-3-phenylpropanoate
CID 11636125
methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)pyridin-2-yl]phenoxy]benzoyl]amino]-3-phenylpropanoate
CID 11657639
[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588767
Ethyl 5-[[[2,2,3,3,5,5,6,6-octafluoro-4-[2,2,3,3,5,5,6,6-octafluoro-4-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexyl]cyclohexyl]amino]methoxy]-1,3-dioxoisoindole-2-carboxylate
CID 20588779
3-[[4-[[(3,4-Dimethylphenyl)methyl-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20770308
Bis[2-[(4-fluoronaphthalene-1-carbonyl)amino]-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate
CID 22261631
bis[2-(8,9-dihydro-7H-benzo[7]annulene-4-carbonylamino)-1-(4-fluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl] butanedioate
CID 22261863
3-[4-[[2,4-Bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017570
3-[4-[[2,5-Bis(trifluoromethyl)phenyl]methoxy]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017676

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate?
The IUPAC name of methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate (CID 159877178) is methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate.
What is the SMILES notation for methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate?
The canonical SMILES for methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate is C.C.COC(=O)CC1NC(=O)c2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.COC(=O)CC1c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2C(=O)N1C.
What is the InChIKey of methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate?
The InChIKey is NTBBQWCRRKAOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4.C25H20F3NO4.2CH4/c1-30-23(14-24(31)33-2)21-11-10-20(13-22(21)25(30)32)34-15-16-4-3-5-18(12-16)17-6-8-19(9-7-17)26(27,28)29;1-32-23(30)13-22-20-10-9-19(12-21(20)24(31)29-22)33-14-15-3-2-4-17(11-15)16-5-7-18(8-6-16)25(26,27)28;;/h3-13,23H,14-15H2,1-2H3;2-12,22H,13-14H2,1H3,(H,29,31);2*1H4.
What are the key properties of methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate?
methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate has a molecular weight of 956.98 g/mol, XLogP of 12.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetate;methyl 2-[3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1,2-dihydroisoindol-1-yl]acetate is sourced from PubChem (CID 159877178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).