2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one

C18H21ClO2 — CID 114733212

IUPAC2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)c2cc3cccc(Cl)c3o2)C(=O)C1
InChIInChI=1S/C18H21ClO2/c1-11-7-8-13(15(20)9-11)18(2,3)16-10-12-5-4-6-14(19)17(12)21-16/h4-6,10-11,13H,7-9H2,1-3H3
InChIKeyDZSHCYHXWAZMSC-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.37
Rot. Bonds2

About 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one

2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one (PubChem CID 114733212) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one
PubChem CID114733212
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one
SMILESCC1CCC(C(C)(C)c2cc3cccc(Cl)c3o2)C(=O)C1
InChIInChI=1S/C18H21ClO2/c1-11-7-8-13(15(20)9-11)18(2,3)16-10-12-5-4-6-14(19)17(12)21-16/h4-6,10-11,13H,7-9H2,1-3H3
InChIKeyDZSHCYHXWAZMSC-UHFFFAOYSA-N
XLogP5.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one 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-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one?
The IUPAC name of 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one (CID 114733212) is 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one?
The canonical SMILES for 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one is CC1CCC(C(C)(C)c2cc3cccc(Cl)c3o2)C(=O)C1.
What is the InChIKey of 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one?
The InChIKey is DZSHCYHXWAZMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-11-7-8-13(15(20)9-11)18(2,3)16-10-12-5-4-6-14(19)17(12)21-16/h4-6,10-11,13H,7-9H2,1-3H3.
What are the key properties of 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one?
2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one has a molecular weight of 304.82 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 114733212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).