5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid

C15H13ClO2 — CID 170500066

IUPAC5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(C=CCCCl)cccc12
InChIInChI=1S/C15H13ClO2/c16-10-2-1-5-11-6-3-8-13-12(11)7-4-9-14(13)15(17)18/h1,3-9H,2,10H2,(H,17,18)
InChIKeyOTEGBAOQFGBEJI-UHFFFAOYSA-N
MW260.72 g/mol
LogP4.18
Rot. Bonds4

About 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid

5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid (PubChem CID 170500066) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
PubChem CID170500066
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(C=CCCCl)cccc12
InChIInChI=1S/C15H13ClO2/c16-10-2-1-5-11-6-3-8-13-12(11)7-4-9-14(13)15(17)18/h1,3-9H,2,10H2,(H,17,18)
InChIKeyOTEGBAOQFGBEJI-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid 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 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid?
The IUPAC name of 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid (CID 170500066) is 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid is O=C(O)c1cccc2c(C=CCCCl)cccc12.
What is the InChIKey of 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid?
The InChIKey is OTEGBAOQFGBEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2/c16-10-2-1-5-11-6-3-8-13-12(11)7-4-9-14(13)15(17)18/h1,3-9H,2,10H2,(H,17,18).
What are the key properties of 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid?
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid has a molecular weight of 260.72 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 170500066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).