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

C25H23NO5 — CID 108764289

IUPAC2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCCOc1ccc(/C=C(/C(=O)Nc2cc(CC(=O)O)ccc2O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5/c1-2-31-20-11-8-17(9-12-20)14-21(19-6-4-3-5-7-19)25(30)26-22-15-18(16-24(28)29)10-13-23(22)27/h3-15,27H,2,16H2,1H3,(H,26,30)(H,28,29)/b21-14+
InChIKeyOURAAXOZMNYWGR-KGENOOAVSA-N
MW417.46 g/mol
LogP4.60
Rot. Bonds8

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

2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108764289) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
PubChem CID108764289
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCCOc1ccc(/C=C(/C(=O)Nc2cc(CC(=O)O)ccc2O)c2ccccc2)cc1
InChIInChI=1S/C25H23NO5/c1-2-31-20-11-8-17(9-12-20)14-21(19-6-4-3-5-7-19)25(30)26-22-15-18(16-24(28)29)10-13-23(22)27/h3-15,27H,2,16H2,1H3,(H,26,30)(H,28,29)/b21-14+
InChIKeyOURAAXOZMNYWGR-KGENOOAVSA-N
XLogP4.60
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.60
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'}

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Related Compounds

2-[3-[[(E)-3-(3,4-dimethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764286
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
2-[3-[(3-ethoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108741732
(E)-N-(2-ethoxyphenyl)-2,3-diphenylprop-2-enamide
CID 6522812
(E)-3-(4-ethoxyphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-phenylprop-2-enamide
CID 108760697
2-[4-hydroxy-3-[(2-phenoxyacetyl)amino]phenyl]acetic acid
CID 108741660
(E)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 126180329
(E)-N-[(2-ethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 28576235
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
CID 1316307
(E)-2,3-diphenyl-N-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6534022
2-[3-[(4-hexoxybenzoyl)amino]-4-hydroxyphenyl]acetic acid
CID 108764248
3-hydroxy-4-[[(E)-2-phenyl-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 108766501

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid (CID 108764289) is 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid is CCOc1ccc(/C=C(/C(=O)Nc2cc(CC(=O)O)ccc2O)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is OURAAXOZMNYWGR-KGENOOAVSA-N. The full InChI is InChI=1S/C25H23NO5/c1-2-31-20-11-8-17(9-12-20)14-21(19-6-4-3-5-7-19)25(30)26-22-15-18(16-24(28)29)10-13-23(22)27/h3-15,27H,2,16H2,1H3,(H,26,30)(H,28,29)/b21-14+.
What are the key properties of 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid?
2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).