2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid

C25H23NO6 — CID 108764286

IUPAC2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCOc1ccc(/C=C(/C(=O)Nc2cc(CC(=O)O)ccc2O)c2ccccc2)cc1OC
InChIInChI=1S/C25H23NO6/c1-31-22-11-9-16(14-23(22)32-2)12-19(18-6-4-3-5-7-18)25(30)26-20-13-17(15-24(28)29)8-10-21(20)27/h3-14,27H,15H2,1-2H3,(H,26,30)(H,28,29)/b19-12+
InChIKeyWHWORKDESPZKLF-XDHOZWIPSA-N
MW433.46 g/mol
LogP4.22
Rot. Bonds8

About 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid

2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108764286) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
PubChem CID108764286
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCOc1ccc(/C=C(/C(=O)Nc2cc(CC(=O)O)ccc2O)c2ccccc2)cc1OC
InChIInChI=1S/C25H23NO6/c1-31-22-11-9-16(14-23(22)32-2)12-19(18-6-4-3-5-7-18)25(30)26-20-13-17(15-24(28)29)8-10-21(20)27/h3-14,27H,15H2,1-2H3,(H,26,30)(H,28,29)/b19-12+
InChIKeyWHWORKDESPZKLF-XDHOZWIPSA-N
XLogP4.22
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic 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

2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764289
(E)-3-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-phenylprop-2-enamide
CID 108767831
(E)-N-(2-methoxy-5-methylphenyl)-2,3-diphenylprop-2-enamide
CID 731540
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
N-(5-chloro-2-methoxyphenyl)-2,3-diphenylprop-2-enamide
CID 5085648
(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108769745
(Z)-N-(2-methoxy-4-methylphenyl)-2,3-diphenylprop-2-enamide
CID 6140104
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
(E)-N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enamide
CID 108762984
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid (CID 108764286) is 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid is COc1ccc(/C=C(/C(=O)Nc2cc(CC(=O)O)ccc2O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is WHWORKDESPZKLF-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H23NO6/c1-31-22-11-9-16(14-23(22)32-2)12-19(18-6-4-3-5-7-18)25(30)26-20-13-17(15-24(28)29)8-10-21(20)27/h3-14,27H,15H2,1-2H3,(H,26,30)(H,28,29)/b19-12+.
What are the key properties of 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 433.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).