3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid

C23H28O3 — CID 19429706

IUPAC3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid
SMILESCOc1ccc(/C(C)=C/c2ccc(CCC(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C23H28O3/c1-16(14-18-8-6-17(7-9-18)10-13-22(24)25)19-11-12-21(26-5)20(15-19)23(2,3)4/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,24,25)/b16-14+
InChIKeyQHTFRVKGLUSJDE-JQIJEIRASA-N
MW352.47 g/mol
LogP5.57
Rot. Bonds6

About 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid

3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid (PubChem CID 19429706) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid
PubChem CID19429706
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid
SMILESCOc1ccc(/C(C)=C/c2ccc(CCC(=O)O)cc2)cc1C(C)(C)C
InChIInChI=1S/C23H28O3/c1-16(14-18-8-6-17(7-9-18)10-13-22(24)25)19-11-12-21(26-5)20(15-19)23(2,3)4/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,24,25)/b16-14+
InChIKeyQHTFRVKGLUSJDE-JQIJEIRASA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic 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)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid
CID 20989882
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
[4-(hydroxymethyl)phenyl]methyl 3-tert-butyl-4-methoxybenzoate
CID 21474532
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid (CID 19429706) is 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid is COc1ccc(/C(C)=C/c2ccc(CCC(=O)O)cc2)cc1C(C)(C)C.
What is the InChIKey of 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid?
The InChIKey is QHTFRVKGLUSJDE-JQIJEIRASA-N. The full InChI is InChI=1S/C23H28O3/c1-16(14-18-8-6-17(7-9-18)10-13-22(24)25)19-11-12-21(26-5)20(15-19)23(2,3)4/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,24,25)/b16-14+.
What are the key properties of 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid?
3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid has a molecular weight of 352.47 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(3-tert-butyl-4-methoxyphenyl)prop-1-enyl]phenyl]propanoic acid is sourced from PubChem (CID 19429706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).