4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid

C28H20N2O7 — CID 1113230

IUPAC4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H20N2O7/c31-25(29-21-9-1-19(2-10-21)27(33)34)17-5-13-23(14-6-17)37-24-15-7-18(8-16-24)26(32)30-22-11-3-20(4-12-22)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyZICHYZBHTOTAQG-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.38
Rot. Bonds8

About 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid

4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid (PubChem CID 1113230) has the molecular formula C28H20N2O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
PubChem CID1113230
Molecular FormulaC28H20N2O7
Molecular Weight496.48 g/mol
Exact Mass496.13
IUPAC Name4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H20N2O7/c31-25(29-21-9-1-19(2-10-21)27(33)34)17-5-13-23(14-6-17)37-24-15-7-18(8-16-24)26(32)30-22-11-3-20(4-12-22)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyZICHYZBHTOTAQG-UHFFFAOYSA-N
XLogP5.38
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
N-(4-acetamidophenyl)-4-phenoxybenzamide
CID 16651566
4-[(4-phenoxybenzoyl)amino]benzoate
CID 6953062
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
4-[[4-(hydroxycarbamoyl)phenyl]carbamoyl]benzoic acid
CID 86231405
4-(2-methoxypropan-2-yl)-N-(4-phenoxyphenyl)benzamide
CID 142594961
4-phenyl-N-[4-[4-[2-[4-[4-[(4-phenylbenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
CID 19577181
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
aniline;4-naphthalen-2-yloxybenzoic acid;4-naphthalen-2-yloxy-N-phenylbenzamide
CID 157366333
5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
CID 101423023
4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 1249686

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid (CID 1113230) is 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid?
The InChIKey is ZICHYZBHTOTAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O7/c31-25(29-21-9-1-19(2-10-21)27(33)34)17-5-13-23(14-6-17)37-24-15-7-18(8-16-24)26(32)30-22-11-3-20(4-12-22)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid?
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid has a molecular weight of 496.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1113230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).