2-chlorobutyl 4-(4-hydroxyphenyl)benzoate

C17H17ClO3 — CID 139679168

IUPAC2-chlorobutyl 4-(4-hydroxyphenyl)benzoate
SMILESCCC(Cl)COC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H17ClO3/c1-2-15(18)11-21-17(20)14-5-3-12(4-6-14)13-7-9-16(19)10-8-13/h3-10,15,19H,2,11H2,1H3
InChIKeyMJZQNLLWPXWYSV-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.23
Rot. Bonds5

About 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate

2-chlorobutyl 4-(4-hydroxyphenyl)benzoate (PubChem CID 139679168) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name2-chlorobutyl 4-(4-hydroxyphenyl)benzoate
PubChem CID139679168
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name2-chlorobutyl 4-(4-hydroxyphenyl)benzoate
SMILESCCC(Cl)COC(=O)c1ccc(-c2ccc(O)cc2)cc1
InChIInChI=1S/C17H17ClO3/c1-2-15(18)11-21-17(20)14-5-3-12(4-6-14)13-7-9-16(19)10-8-13/h3-10,15,19H,2,11H2,1H3
InChIKeyMJZQNLLWPXWYSV-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate (CID 139679168) is 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate is CCC(Cl)COC(=O)c1ccc(-c2ccc(O)cc2)cc1.
What is the InChIKey of 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate?
The InChIKey is MJZQNLLWPXWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-2-15(18)11-21-17(20)14-5-3-12(4-6-14)13-7-9-16(19)10-8-13/h3-10,15,19H,2,11H2,1H3.
What are the key properties of 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate?
2-chlorobutyl 4-(4-hydroxyphenyl)benzoate has a molecular weight of 304.77 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutyl 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 139679168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).