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

C19H15Cl2NO — CID 141277752

IUPAC2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1CCNC(=Cc2cccc(Cl)c2)C1=Cc1cccc(Cl)c1
InChIInChI=1S/C19H15Cl2NO/c20-15-5-1-3-13(9-15)11-17-18(22-8-7-19(17)23)12-14-4-2-6-16(21)10-14/h1-6,9-12,22H,7-8H2
InChIKeyCQWZVBRMSXGWGY-UHFFFAOYSA-N
MW344.24 g/mol
LogP4.98
Rot. Bonds2

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

2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one (PubChem CID 141277752) has the molecular formula C19H15Cl2NO and a molecular weight of 344.24 g/mol. Its IUPAC name is 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one
PubChem CID141277752
Molecular FormulaC19H15Cl2NO
Molecular Weight344.24 g/mol
Exact Mass343.05
IUPAC Name2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one
SMILESO=C1CCNC(=Cc2cccc(Cl)c2)C1=Cc1cccc(Cl)c1
InChIInChI=1S/C19H15Cl2NO/c20-15-5-1-3-13(9-15)11-17-18(22-8-7-19(17)23)12-14-4-2-6-16(21)10-14/h1-6,9-12,22H,7-8H2
InChIKeyCQWZVBRMSXGWGY-UHFFFAOYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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[(3-chlorophenyl)methylidene]piperidin-4-one?
The IUPAC name of 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one (CID 141277752) is 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one is O=C1CCNC(=Cc2cccc(Cl)c2)C1=Cc1cccc(Cl)c1.
What is the InChIKey of 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one?
The InChIKey is CQWZVBRMSXGWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO/c20-15-5-1-3-13(9-15)11-17-18(22-8-7-19(17)23)12-14-4-2-6-16(21)10-14/h1-6,9-12,22H,7-8H2.
What are the key properties of 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one?
2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one has a molecular weight of 344.24 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-chlorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 141277752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).