4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid

C21H22O3 — CID 19985594

IUPAC4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
SMILESCC(C)=CCOc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H22O3/c1-15(2)12-13-24-20-10-8-18(9-11-20)16(3)14-17-4-6-19(7-5-17)21(22)23/h4-12,14H,13H2,1-3H3,(H,22,23)/b16-14+
InChIKeyZWPAABZKGNPPSQ-JQIJEIRASA-N
MW322.40 g/mol
LogP5.29
Rot. Bonds6

About 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid

4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid (PubChem CID 19985594) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
PubChem CID19985594
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
SMILESCC(C)=CCOc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H22O3/c1-15(2)12-13-24-20-10-8-18(9-11-20)16(3)14-17-4-6-19(7-5-17)21(22)23/h4-12,14H,13H2,1-3H3,(H,22,23)/b16-14+
InChIKeyZWPAABZKGNPPSQ-JQIJEIRASA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]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

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
CID 10611366
2-diphenylphosphoryl-1-[4-(3-methylbut-2-enoxy)phenyl]propan-1-one
CID 13203116
[4-[(Z)-2-[4-(4-prop-2-ynoxybenzoyl)oxyphenyl]prop-1-enyl]phenyl] 4-prop-2-ynoxybenzoate
CID 100952948
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
4-[(Z)-2-(1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
CID 69396200
4-[(Z)-2-pyridin-3-ylprop-1-enyl]benzoic acid
CID 139662210
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid (CID 19985594) is 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid is CC(C)=CCOc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid?
The InChIKey is ZWPAABZKGNPPSQ-JQIJEIRASA-N. The full InChI is InChI=1S/C21H22O3/c1-15(2)12-13-24-20-10-8-18(9-11-20)16(3)14-17-4-6-19(7-5-17)21(22)23/h4-12,14H,13H2,1-3H3,(H,22,23)/b16-14+.
What are the key properties of 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid?
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid has a molecular weight of 322.40 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 19985594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).