2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

C37H30N2O6 — CID 11433372

IUPAC2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(CN(C(=O)/C=C/c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C37H30N2O6/c40-34-21-18-30(23-33(34)37(43)44)39(35(41)22-15-26-7-3-1-4-8-26)25-28-11-16-29(17-12-28)36(42)38-24-27-13-19-32(20-14-27)45-31-9-5-2-6-10-31/h1-23,40H,24-25H2,(H,38,42)(H,43,44)/b22-15+
InChIKeyDZDSZFDDLDHYAH-PXLXIMEGSA-N
MW598.66 g/mol
LogP7.06
Rot. Bonds11

About 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 11433372) has the molecular formula C37H30N2O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID11433372
Molecular FormulaC37H30N2O6
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC Name2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(CN(C(=O)/C=C/c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C37H30N2O6/c40-34-21-18-30(23-33(34)37(43)44)39(35(41)22-15-26-7-3-1-4-8-26)25-28-11-16-29(17-12-28)36(42)38-24-27-13-19-32(20-14-27)45-31-9-5-2-6-10-31/h1-23,40H,24-25H2,(H,38,42)(H,43,44)/b22-15+
InChIKeyDZDSZFDDLDHYAH-PXLXIMEGSA-N
XLogP7.06
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid
CID 118370961
methyl 5-[(4-bromophenyl)methyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoate
CID 118365840
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-benzyl-N-(3-formyl-4-hydroxyphenyl)-4-phenoxybenzamide
CID 144619659
2-hydroxy-5-[[2-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]-4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 90687999
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]phenyl]-N-benzyl-3-phenylprop-2-enamide
CID 71957930
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46052734
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67767323

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (CID 11433372) is 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(NCc1ccc(Oc2ccccc2)cc1)c1ccc(CN(C(=O)/C=C/c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is DZDSZFDDLDHYAH-PXLXIMEGSA-N. The full InChI is InChI=1S/C37H30N2O6/c40-34-21-18-30(23-33(34)37(43)44)39(35(41)22-15-26-7-3-1-4-8-26)25-28-11-16-29(17-12-28)36(42)38-24-27-13-19-32(20-14-27)45-31-9-5-2-6-10-31/h1-23,40H,24-25H2,(H,38,42)(H,43,44)/b22-15+.
What are the key properties of 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 598.66 g/mol, XLogP of 7.06, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 11433372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).