2-butoxy-3-chloronaphthalene-1,4-dione

C14H13ClO3 — CID 11118965

IUPAC2-butoxy-3-chloronaphthalene-1,4-dione
SMILESCCCCOC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13ClO3/c1-2-3-8-18-14-11(15)12(16)9-6-4-5-7-10(9)13(14)17/h4-7H,2-3,8H2,1H3
InChIKeyKHPAFLBYYNWPOW-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.33
Rot. Bonds4

About 2-butoxy-3-chloronaphthalene-1,4-dione

2-butoxy-3-chloronaphthalene-1,4-dione (PubChem CID 11118965) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-butoxy-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-butoxy-3-chloronaphthalene-1,4-dione
PubChem CID11118965
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name2-butoxy-3-chloronaphthalene-1,4-dione
SMILESCCCCOC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13ClO3/c1-2-3-8-18-14-11(15)12(16)9-6-4-5-7-10(9)13(14)17/h4-7H,2-3,8H2,1H3
InChIKeyKHPAFLBYYNWPOW-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butoxy-3-chloronaphthalene-1,4-dione 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-butoxy-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-butoxy-3-chloronaphthalene-1,4-dione (CID 11118965) is 2-butoxy-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-butoxy-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-butoxy-3-chloronaphthalene-1,4-dione is CCCCOC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-butoxy-3-chloronaphthalene-1,4-dione?
The InChIKey is KHPAFLBYYNWPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-2-3-8-18-14-11(15)12(16)9-6-4-5-7-10(9)13(14)17/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butoxy-3-chloronaphthalene-1,4-dione?
2-butoxy-3-chloronaphthalene-1,4-dione has a molecular weight of 264.71 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 11118965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).