3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid

C62H46Cl2F6N4O9 — CID 158509256

IUPAC3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
SMILESCC(=O)OCCn1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21.O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)cc3F)n(CCO)c2c1
InChIInChI=1S/C32H24ClF3N2O5.C30H22ClF3N2O4/c1-18(39)42-11-10-38-29-13-22(32(40)41)6-9-28(29)37-31(38)15-21-3-2-19(12-26(21)35)20-5-8-25(34)30(14-20)43-17-23-4-7-24(33)16-27(23)36;31-22-6-3-21(25(34)15-22)16-40-28-13-18(4-7-23(28)32)17-1-2-19(24(33)11-17)14-29-35-26-8-5-20(30(38)39)12-27(26)36(29)9-10-37/h2-9,12-14,16H,10-11,15,17H2,1H3,(H,40,41);1-8,11-13,15,37H,9-10,14,16H2,(H,38,39)
InChIKeyHKVPGLKISMAHPW-UHFFFAOYSA-N
MW1175.96 g/mol
LogP13.84
Rot. Bonds19

About 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid

3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 158509256) has the molecular formula C62H46Cl2F6N4O9 and a molecular weight of 1175.96 g/mol. Its IUPAC name is 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
PubChem CID158509256
Molecular FormulaC62H46Cl2F6N4O9
Molecular Weight1175.96 g/mol
Exact Mass1174.25
IUPAC Name3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
SMILESCC(=O)OCCn1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21.O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)cc3F)n(CCO)c2c1
InChIInChI=1S/C32H24ClF3N2O5.C30H22ClF3N2O4/c1-18(39)42-11-10-38-29-13-22(32(40)41)6-9-28(29)37-31(38)15-21-3-2-19(12-26(21)35)20-5-8-25(34)30(14-20)43-17-23-4-7-24(33)16-27(23)36;31-22-6-3-21(25(34)15-22)16-40-28-13-18(4-7-23(28)32)17-1-2-19(24(33)11-17)14-29-35-26-8-5-20(30(38)39)12-27(26)36(29)9-10-37/h2-9,12-14,16H,10-11,15,17H2,1H3,(H,40,41);1-8,11-13,15,37H,9-10,14,16H2,(H,38,39)
InChIKeyHKVPGLKISMAHPW-UHFFFAOYSA-N
XLogP13.84
TPSA175.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.96
LogP ≤ 513.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

Jtk-109
CID 11686018
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976
2-[4-[Bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144617
2-[4-[[5-Chloro-2-(3-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144618
2-[4-[[5-Chloro-2-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188077
2-[4-[[5-Chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188179
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845101

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid (CID 158509256) is 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid is CC(=O)OCCn1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(Cl)cc4F)c3)cc2F)nc2ccc(C(=O)O)cc21.O=C(O)c1ccc2nc(Cc3ccc(-c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)cc3F)n(CCO)c2c1.
What is the InChIKey of 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is HKVPGLKISMAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF3N2O5.C30H22ClF3N2O4/c1-18(39)42-11-10-38-29-13-22(32(40)41)6-9-28(29)37-31(38)15-21-3-2-19(12-26(21)35)20-5-8-25(34)30(14-20)43-17-23-4-7-24(33)16-27(23)36;31-22-6-3-21(25(34)15-22)16-40-28-13-18(4-7-23(28)32)17-1-2-19(24(33)11-17)14-29-35-26-8-5-20(30(38)39)12-27(26)36(29)9-10-37/h2-9,12-14,16H,10-11,15,17H2,1H3,(H,40,41);1-8,11-13,15,37H,9-10,14,16H2,(H,38,39).
What are the key properties of 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid?
3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1175.96 g/mol, XLogP of 13.84, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxyethyl)-2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-2-fluorophenyl]methyl]-3-(2-hydroxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158509256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).