3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

C14H15ClO4 — CID 170500094

IUPAC3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(C=CCCCl)c1O
InChIInChI=1S/C14H15ClO4/c1-19-12-9-10(5-6-13(16)17)8-11(14(12)18)4-2-3-7-15/h2,4-6,8-9,18H,3,7H2,1H3,(H,16,17)
InChIKeyMJJNFABHZOQZRI-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.14
Rot. Bonds6

About 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 170500094) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
PubChem CID170500094
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(C=CCCCl)c1O
InChIInChI=1S/C14H15ClO4/c1-19-12-9-10(5-6-13(16)17)8-11(14(12)18)4-2-3-7-15/h2,4-6,8-9,18H,3,7H2,1H3,(H,16,17)
InChIKeyMJJNFABHZOQZRI-UHFFFAOYSA-N
XLogP3.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic 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-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399
(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170500047
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
CID 91755695
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516853
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791
3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 170485844

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (CID 170500094) is 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(C=CCCCl)c1O.
What is the InChIKey of 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is MJJNFABHZOQZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-19-12-9-10(5-6-13(16)17)8-11(14(12)18)4-2-3-7-15/h2,4-6,8-9,18H,3,7H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 282.72 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 170500094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).