4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid

C16H21NO5 — CID 131846334

IUPAC4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
SMILESCCOc1ccc(C=CC(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-3-22-13-8-6-12(11-14(13)21-2)7-9-15(18)17-10-4-5-16(19)20/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHOPQAFNOLWKPCU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.09
Rot. Bonds9

About 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid

4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid (PubChem CID 131846334) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
PubChem CID131846334
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
SMILESCCOc1ccc(C=CC(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-3-22-13-8-6-12(11-14(13)21-2)7-9-15(18)17-10-4-5-16(19)20/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyHOPQAFNOLWKPCU-UHFFFAOYSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic 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

3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid?
The IUPAC name of 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid (CID 131846334) is 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid is CCOc1ccc(C=CC(=O)NCCCC(=O)O)cc1OC.
What is the InChIKey of 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid?
The InChIKey is HOPQAFNOLWKPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-22-13-8-6-12(11-14(13)21-2)7-9-15(18)17-10-4-5-16(19)20/h6-9,11H,3-5,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid?
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 131846334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).