5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid

C38H34N2O6 — CID 20733472

IUPAC5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cc(Cc2ccccc2)ccc1NOCCc1ccc(CNC(=O)c2ccc(Cc3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C38H34N2O6/c41-36(32-17-15-30(23-33(32)37(42)43)21-27-7-3-1-4-8-27)39-25-29-13-11-26(12-14-29)19-20-46-40-35-18-16-31(24-34(35)38(44)45)22-28-9-5-2-6-10-28/h1-18,23-24,40H,19-22,25H2,(H,39,41)(H,42,43)(H,44,45)
InChIKeyWXBRVTODWXVTEB-UHFFFAOYSA-N
MW614.70 g/mol
LogP6.78
Rot. Bonds14

About 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid

5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid (PubChem CID 20733472) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid
PubChem CID20733472
Molecular FormulaC38H34N2O6
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Name5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cc(Cc2ccccc2)ccc1NOCCc1ccc(CNC(=O)c2ccc(Cc3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C38H34N2O6/c41-36(32-17-15-30(23-33(32)37(42)43)21-27-7-3-1-4-8-27)39-25-29-13-11-26(12-14-29)19-20-46-40-35-18-16-31(24-34(35)38(44)45)22-28-9-5-2-6-10-28/h1-18,23-24,40H,19-22,25H2,(H,39,41)(H,42,43)(H,44,45)
InChIKeyWXBRVTODWXVTEB-UHFFFAOYSA-N
XLogP6.78
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59935685
N-benzyl-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046109
2-[[4-[[4-[(2-carboxy-4-methylanilino)oxymethyl]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 20733287
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
2-[(4-hydroxyphenyl)methylcarbamoyl]benzoic acid
CID 110483824
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
2-amino-5-benzylbenzoic acid
CID 23538086
4-[[(2-benzylbenzoyl)amino]methyl]benzoic acid
CID 45426449
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
CID 17296846
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
4-[2-(benzylamino)-2-oxoethyl]-2-ethoxybenzoic acid
CID 19760364

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid (CID 20733472) is 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid is O=C(O)c1cc(Cc2ccccc2)ccc1NOCCc1ccc(CNC(=O)c2ccc(Cc3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is WXBRVTODWXVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O6/c41-36(32-17-15-30(23-33(32)37(42)43)21-27-7-3-1-4-8-27)39-25-29-13-11-26(12-14-29)19-20-46-40-35-18-16-31(24-34(35)38(44)45)22-28-9-5-2-6-10-28/h1-18,23-24,40H,19-22,25H2,(H,39,41)(H,42,43)(H,44,45).
What are the key properties of 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid?
5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 614.70 g/mol, XLogP of 6.78, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[[4-[2-(4-benzyl-2-carboxyanilino)oxyethyl]phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 20733472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).