methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate

C11H11ClO3 — CID 169477870

IUPACmethyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CCCl)cc1O
InChIInChI=1S/C11H11ClO3/c1-15-11(14)9-5-4-8(3-2-6-12)7-10(9)13/h2-5,7,13H,6H2,1H3
InChIKeyOIJHPERNOUWEOG-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.43
Rot. Bonds3

About methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate

methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate (PubChem CID 169477870) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
PubChem CID169477870
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=CCCl)cc1O
InChIInChI=1S/C11H11ClO3/c1-15-11(14)9-5-4-8(3-2-6-12)7-10(9)13/h2-5,7,13H,6H2,1H3
InChIKeyOIJHPERNOUWEOG-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate 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

methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
CID 169477809
5-(3-chloroprop-1-enyl)-2-methoxyphenol
CID 169477190
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455681
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739
2-chloro-5-(3-chloroprop-1-enyl)phenol
CID 169476940
methyl 2-hydroxy-4-[2-(2-methoxy-4-propylphenyl)ethenyl]benzoate
CID 67364154
1-[2-hydroxy-4-(3-sulfanylprop-1-enyl)phenyl]ethanone
CID 169455427
4-(4-acetyl-3-hydroxyphenyl)but-3-enal
CID 170482122
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate (CID 169477870) is methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate is COC(=O)c1ccc(C=CCCl)cc1O.
What is the InChIKey of methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate?
The InChIKey is OIJHPERNOUWEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-15-11(14)9-5-4-8(3-2-6-12)7-10(9)13/h2-5,7,13H,6H2,1H3.
What are the key properties of methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate?
methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate has a molecular weight of 226.66 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate is sourced from PubChem (CID 169477870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).