4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid

C35H25FN2O5 — CID 176771829

IUPAC4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3oc(=O)n(Cc4ccc(-c5ccc(F)cc5)cc4)c23)cc1
InChIInChI=1S/C35H25FN2O5/c36-29-16-14-26(15-17-29)25-10-8-23(9-11-25)21-38-32-30(33(39)37-20-22-6-12-27(13-7-22)34(40)41)18-28(19-31(32)43-35(38)42)24-4-2-1-3-5-24/h1-19H,20-21H2,(H,37,39)(H,40,41)
InChIKeyZYVRSDUAEDVWIT-UHFFFAOYSA-N
MW572.59 g/mol
LogP6.74
Rot. Bonds8

About 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771829) has the molecular formula C35H25FN2O5 and a molecular weight of 572.59 g/mol. Its IUPAC name is 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176771829
Molecular FormulaC35H25FN2O5
Molecular Weight572.59 g/mol
Exact Mass572.17
IUPAC Name4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3oc(=O)n(Cc4ccc(-c5ccc(F)cc5)cc4)c23)cc1
InChIInChI=1S/C35H25FN2O5/c36-29-16-14-26(15-17-29)25-10-8-23(9-11-25)21-38-32-30(33(39)37-20-22-6-12-27(13-7-22)34(40)41)18-28(19-31(32)43-35(38)42)24-4-2-1-3-5-24/h1-19H,20-21H2,(H,37,39)(H,40,41)
InChIKeyZYVRSDUAEDVWIT-UHFFFAOYSA-N
XLogP6.74
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[6-(4-fluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772340
4-[(1S)-1-[[6-(3,4-difluorophenyl)-2-oxo-3-[(4-phenylphenyl)methyl]-1,3-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176771714
4-[[[1-[[4-(4-fluorophenyl)phenyl]methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 175932883
4-[[[3-[(6-fluoronaphthalen-2-yl)methyl]-6-phenylbenzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176771576
4-[[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772875
4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772710
4-[[[1-[(3-chlorophenyl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772981
4-[[[5-(3-dimethylphosphorylphenyl)-1-[(4-phenylphenyl)methyl]indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773245
4-[[[3-[(4-chlorophenyl)methyl]-6-(3,4-difluorophenyl)benzotriazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772299
1-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-oxoquinoline-4-carboxamide
CID 3642555
4-[[[1-[(7-fluoronaphthalen-2-yl)methyl]-5-(3-fluorophenyl)indazole-7-carbonyl]amino]methyl]benzoic acid
CID 176772308
4-[[[1-[(5-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]methyl]benzoic acid
CID 176773066

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid (CID 176771829) is 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccccc3)cc3oc(=O)n(Cc4ccc(-c5ccc(F)cc5)cc4)c23)cc1.
What is the InChIKey of 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ZYVRSDUAEDVWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25FN2O5/c36-29-16-14-26(15-17-29)25-10-8-23(9-11-25)21-38-32-30(33(39)37-20-22-6-12-27(13-7-22)34(40)41)18-28(19-31(32)43-35(38)42)24-4-2-1-3-5-24/h1-19H,20-21H2,(H,37,39)(H,40,41).
What are the key properties of 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 572.59 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[4-(4-fluorophenyl)phenyl]methyl]-2-oxo-6-phenyl-1,3-benzoxazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).