2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C34H28ClF2N3O6 — CID 156813772

IUPAC2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2c(F)cc(-c3cccc4c3OC(CCC(=O)O)(c3ccc(Cl)cc3)N4)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H28ClF2N3O6/c1-45-14-13-40-29-17-19(33(43)44)5-10-27(29)38-30(40)18-24-25(36)15-20(16-26(24)37)23-3-2-4-28-32(23)46-34(39-28,12-11-31(41)42)21-6-8-22(35)9-7-21/h2-10,15-17,39H,11-14,18H2,1H3,(H,41,42)(H,43,44)
InChIKeyKSXLTUDOHUGMRE-UHFFFAOYSA-N
MW648.06 g/mol
LogP7.09
Rot. Bonds11

About 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156813772) has the molecular formula C34H28ClF2N3O6 and a molecular weight of 648.06 g/mol. Its IUPAC name is 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID156813772
Molecular FormulaC34H28ClF2N3O6
Molecular Weight648.06 g/mol
Exact Mass647.16
IUPAC Name2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2c(F)cc(-c3cccc4c3OC(CCC(=O)O)(c3ccc(Cl)cc3)N4)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H28ClF2N3O6/c1-45-14-13-40-29-17-19(33(43)44)5-10-27(29)38-30(40)18-24-25(36)15-20(16-26(24)37)23-3-2-4-28-32(23)46-34(39-28,12-11-31(41)42)21-6-8-22(35)9-7-21/h2-10,15-17,39H,11-14,18H2,1H3,(H,41,42)(H,43,44)
InChIKeyKSXLTUDOHUGMRE-UHFFFAOYSA-N
XLogP7.09
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.06
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[3a-(4-chlorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzoxazol-5-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813712
2-[[4-(2-chloro-4b,9b-dihydro-[1]benzofuro[3,2-b][1]benzofuran-6-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813730
2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813749
2-[[2,6-difluoro-4-[2-[(2-methoxy-4-methylphenyl)methoxy]-3-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156731044
2-[[6-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-2-oxo-3-pyridinyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813665
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189314
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156813683
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 156813636
2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 156813660
2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methyl-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170322882
2-[[4-[6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089575
4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-2,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[(2R)-4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile;4-[4-[4-[[6-acetyl-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 167655411

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156813772) is 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2c(F)cc(-c3cccc4c3OC(CCC(=O)O)(c3ccc(Cl)cc3)N4)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is KSXLTUDOHUGMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF2N3O6/c1-45-14-13-40-29-17-19(33(43)44)5-10-27(29)38-30(40)18-24-25(36)15-20(16-26(24)37)23-3-2-4-28-32(23)46-34(39-28,12-11-31(41)42)21-6-8-22(35)9-7-21/h2-10,15-17,39H,11-14,18H2,1H3,(H,41,42)(H,43,44).
What are the key properties of 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 648.06 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-carboxyethyl)-2-(4-chlorophenyl)-3H-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156813772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).