3-phenylpropyl 4-chlorobenzoate

C16H15ClO2 — CID 576426

IUPAC3-phenylpropyl 4-chlorobenzoate
SMILESO=C(OCCCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO2/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyAAZZDRBXFHKJNG-UHFFFAOYSA-N
MW274.75 g/mol
LogP4.13
Rot. Bonds5

About 3-phenylpropyl 4-chlorobenzoate

3-phenylpropyl 4-chlorobenzoate (PubChem CID 576426) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-phenylpropyl 4-chlorobenzoate.

Molecular Properties

Compound Name3-phenylpropyl 4-chlorobenzoate
PubChem CID576426
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name3-phenylpropyl 4-chlorobenzoate
SMILESO=C(OCCCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO2/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyAAZZDRBXFHKJNG-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 4-chlorobenzoate 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-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
2-phenylethyl 4-hydroxybenzoate
CID 11977778
3-phenylpropyl 4-chloropyridine-2-carboxylate
CID 60656407
4-(2-phenylethylamino)butyl benzoate
CID 70832782
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
3-phenylpropyl 5-amino-2-chlorobenzoate
CID 61322590
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-chlorobenzoate?
The IUPAC name of 3-phenylpropyl 4-chlorobenzoate (CID 576426) is 3-phenylpropyl 4-chlorobenzoate.
What is the SMILES notation for 3-phenylpropyl 4-chlorobenzoate?
The canonical SMILES for 3-phenylpropyl 4-chlorobenzoate is O=C(OCCCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-phenylpropyl 4-chlorobenzoate?
The InChIKey is AAZZDRBXFHKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2/c17-15-10-8-14(9-11-15)16(18)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of 3-phenylpropyl 4-chlorobenzoate?
3-phenylpropyl 4-chlorobenzoate has a molecular weight of 274.75 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-chlorobenzoate is sourced from PubChem (CID 576426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).