1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one

C23H25ClO2 — CID 158599320

IUPAC1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one
SMILESCCCC(=O)CC1(c2ccc(CC(=O)c3cccc(Cl)c3)cc2)CCC1
InChIInChI=1S/C23H25ClO2/c1-2-5-21(25)16-23(12-4-13-23)19-10-8-17(9-11-19)14-22(26)18-6-3-7-20(24)15-18/h3,6-11,15H,2,4-5,12-14,16H2,1H3
InChIKeyWOLHMBQAOZBGQS-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.95
Rot. Bonds8

About 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one

1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one (PubChem CID 158599320) has the molecular formula C23H25ClO2 and a molecular weight of 368.90 g/mol. Its IUPAC name is 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one.

Molecular Properties

Compound Name1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one
PubChem CID158599320
Molecular FormulaC23H25ClO2
Molecular Weight368.90 g/mol
Exact Mass368.15
IUPAC Name1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one
SMILESCCCC(=O)CC1(c2ccc(CC(=O)c3cccc(Cl)c3)cc2)CCC1
InChIInChI=1S/C23H25ClO2/c1-2-5-21(25)16-23(12-4-13-23)19-10-8-17(9-11-19)14-22(26)18-6-3-7-20(24)15-18/h3,6-11,15H,2,4-5,12-14,16H2,1H3
InChIKeyWOLHMBQAOZBGQS-UHFFFAOYSA-N
XLogP5.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one?
The IUPAC name of 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one (CID 158599320) is 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one.
What is the SMILES notation for 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one?
The canonical SMILES for 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one is CCCC(=O)CC1(c2ccc(CC(=O)c3cccc(Cl)c3)cc2)CCC1.
What is the InChIKey of 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one?
The InChIKey is WOLHMBQAOZBGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO2/c1-2-5-21(25)16-23(12-4-13-23)19-10-8-17(9-11-19)14-22(26)18-6-3-7-20(24)15-18/h3,6-11,15H,2,4-5,12-14,16H2,1H3.
What are the key properties of 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one?
1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one has a molecular weight of 368.90 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]cyclobutyl]pentan-2-one is sourced from PubChem (CID 158599320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).