3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid

C25H23NO5 — CID 108766501

IUPAC3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCC(C)Oc1ccc(/C=C(/C(=O)Nc2ccc(C(=O)O)cc2O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5/c1-16(2)31-20-11-8-17(9-12-20)14-21(18-6-4-3-5-7-18)24(28)26-22-13-10-19(25(29)30)15-23(22)27/h3-16,27H,1-2H3,(H,26,28)(H,29,30)/b21-14+
InChIKeyMJTIYIZXEHFZSZ-KGENOOAVSA-N
MW417.46 g/mol
LogP5.06
Rot. Bonds7

About 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid

3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 108766501) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID108766501
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCC(C)Oc1ccc(/C=C(/C(=O)Nc2ccc(C(=O)O)cc2O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5/c1-16(2)31-20-11-8-17(9-12-20)14-21(18-6-4-3-5-7-18)24(28)26-22-13-10-19(25(29)30)15-23(22)27/h3-16,27H,1-2H3,(H,26,28)(H,29,30)/b21-14+
InChIKeyMJTIYIZXEHFZSZ-KGENOOAVSA-N
XLogP5.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[2-(4-methylanilino)phenyl]-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 108767321
(Z)-2-(4-hydroxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83951842
N-(2-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2912906
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297
(E)-N-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1321037
3-[4-(difluoromethoxy)phenyl]-N-(3-methylphenyl)-2-phenylprop-2-enamide
CID 3426946
2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764289
(E)-N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1321615
N-(2-hydroxy-4-methylphenyl)-4-propan-2-yloxybenzamide
CID 27681755
(Z)-N-(2-methoxy-4-methylphenyl)-2,3-diphenylprop-2-enamide
CID 6140104
3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 108766502
2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 25304573

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 108766501) is 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid is CC(C)Oc1ccc(/C=C(/C(=O)Nc2ccc(C(=O)O)cc2O)c2ccccc2)cc1.
What is the InChIKey of 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is MJTIYIZXEHFZSZ-KGENOOAVSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16(2)31-20-11-8-17(9-12-20)14-21(18-6-4-3-5-7-18)24(28)26-22-13-10-19(25(29)30)15-23(22)27/h3-16,27H,1-2H3,(H,26,28)(H,29,30)/b21-14+.
What are the key properties of 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid?
3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 417.46 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108766501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).