bis(1-benzyl-2-chlorocyclohexyl)methanone

C27H32Cl2O — CID 141003694

IUPACbis(1-benzyl-2-chlorocyclohexyl)methanone
SMILESO=C(C1(Cc2ccccc2)CCCCC1Cl)C1(Cc2ccccc2)CCCCC1Cl
InChIInChI=1S/C27H32Cl2O/c28-23-15-7-9-17-26(23,19-21-11-3-1-4-12-21)25(30)27(18-10-8-16-24(27)29)20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2
InChIKeyVCNOIZIXGYXSLZ-UHFFFAOYSA-N
MW443.46 g/mol
LogP7.38
Rot. Bonds6

About bis(1-benzyl-2-chlorocyclohexyl)methanone

bis(1-benzyl-2-chlorocyclohexyl)methanone (PubChem CID 141003694) has the molecular formula C27H32Cl2O and a molecular weight of 443.46 g/mol. Its IUPAC name is bis(1-benzyl-2-chlorocyclohexyl)methanone.

Molecular Properties

Compound Namebis(1-benzyl-2-chlorocyclohexyl)methanone
PubChem CID141003694
Molecular FormulaC27H32Cl2O
Molecular Weight443.46 g/mol
Exact Mass442.18
IUPAC Namebis(1-benzyl-2-chlorocyclohexyl)methanone
SMILESO=C(C1(Cc2ccccc2)CCCCC1Cl)C1(Cc2ccccc2)CCCCC1Cl
InChIInChI=1S/C27H32Cl2O/c28-23-15-7-9-17-26(23,19-21-11-3-1-4-12-21)25(30)27(18-10-8-16-24(27)29)20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2
InChIKeyVCNOIZIXGYXSLZ-UHFFFAOYSA-N
XLogP7.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-2-chlorocyclohexyl)methanone?
The IUPAC name of bis(1-benzyl-2-chlorocyclohexyl)methanone (CID 141003694) is bis(1-benzyl-2-chlorocyclohexyl)methanone.
What is the SMILES notation for bis(1-benzyl-2-chlorocyclohexyl)methanone?
The canonical SMILES for bis(1-benzyl-2-chlorocyclohexyl)methanone is O=C(C1(Cc2ccccc2)CCCCC1Cl)C1(Cc2ccccc2)CCCCC1Cl.
What is the InChIKey of bis(1-benzyl-2-chlorocyclohexyl)methanone?
The InChIKey is VCNOIZIXGYXSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2O/c28-23-15-7-9-17-26(23,19-21-11-3-1-4-12-21)25(30)27(18-10-8-16-24(27)29)20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20H2.
What are the key properties of bis(1-benzyl-2-chlorocyclohexyl)methanone?
bis(1-benzyl-2-chlorocyclohexyl)methanone has a molecular weight of 443.46 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-2-chlorocyclohexyl)methanone is sourced from PubChem (CID 141003694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).