2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one

C20H16Cl2O — CID 164714423

IUPAC2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC(=Cc2ccc(Cl)cc2)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O/c21-17-8-4-14(5-9-17)12-16-2-1-3-20(23)19(16)13-15-6-10-18(22)11-7-15/h4-13H,1-3H2
InChIKeyCFHDITDQMKFASY-UHFFFAOYSA-N
MW343.25 g/mol
LogP6.21
Rot. Bonds2

About 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one

2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one (PubChem CID 164714423) has the molecular formula C20H16Cl2O and a molecular weight of 343.25 g/mol. Its IUPAC name is 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one
PubChem CID164714423
Molecular FormulaC20H16Cl2O
Molecular Weight343.25 g/mol
Exact Mass342.06
IUPAC Name2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC(=Cc2ccc(Cl)cc2)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2O/c21-17-8-4-14(5-9-17)12-16-2-1-3-20(23)19(16)13-15-6-10-18(22)11-7-15/h4-13H,1-3H2
InChIKeyCFHDITDQMKFASY-UHFFFAOYSA-N
XLogP6.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.25
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one (CID 164714423) is 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one is O=C1CCCC(=Cc2ccc(Cl)cc2)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one?
The InChIKey is CFHDITDQMKFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O/c21-17-8-4-14(5-9-17)12-16-2-1-3-20(23)19(16)13-15-6-10-18(22)11-7-15/h4-13H,1-3H2.
What are the key properties of 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one?
2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one has a molecular weight of 343.25 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 164714423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).