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

C34H26ClF2N3O5 — CID 156813712

IUPAC2-[[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
SMILESCOCCn1c(Cc2c(F)cc(-c3cccc4c3OC3(c5ccc(Cl)cc5)CCC(=O)N43)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H26ClF2N3O5/c1-44-14-13-39-29-17-19(33(42)43)5-10-27(29)38-30(39)18-24-25(36)15-20(16-26(24)37)23-3-2-4-28-32(23)45-34(12-11-31(41)40(28)34)21-6-8-22(35)9-7-21/h2-10,15-17H,11-14,18H2,1H3,(H,42,43)
InChIKeySJJWGLZOOJDTAQ-UHFFFAOYSA-N
MW630.05 g/mol
LogP6.94
Rot. Bonds8

About 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

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 (PubChem CID 156813712) has the molecular formula C34H26ClF2N3O5 and a molecular weight of 630.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID156813712
Molecular FormulaC34H26ClF2N3O5
Molecular Weight630.05 g/mol
Exact Mass629.15
IUPAC Name2-[[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
SMILESCOCCn1c(Cc2c(F)cc(-c3cccc4c3OC3(c5ccc(Cl)cc5)CCC(=O)N43)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H26ClF2N3O5/c1-44-14-13-39-29-17-19(33(42)43)5-10-27(29)38-30(39)18-24-25(36)15-20(16-26(24)37)23-3-2-4-28-32(23)45-34(12-11-31(41)40(28)34)21-6-8-22(35)9-7-21/h2-10,15-17H,11-14,18H2,1H3,(H,42,43)
InChIKeySJJWGLZOOJDTAQ-UHFFFAOYSA-N
XLogP6.94
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.05
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[[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-[[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-[[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-[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-[[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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(Cc2c(F)cc(-c3cccc4c3OC3(c5ccc(Cl)cc5)CCC(=O)N43)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 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?
The InChIKey is SJJWGLZOOJDTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClF2N3O5/c1-44-14-13-39-29-17-19(33(42)43)5-10-27(29)38-30(39)18-24-25(36)15-20(16-26(24)37)23-3-2-4-28-32(23)45-34(12-11-31(41)40(28)34)21-6-8-22(35)9-7-21/h2-10,15-17H,11-14,18H2,1H3,(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 630.05 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156813712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).