(3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one

C16H18ClNO — CID 141072176

IUPAC(3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one
SMILESO=C1NC(C2CCCCC2)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO/c17-13-8-6-11(7-9-13)10-14-15(18-16(14)19)12-4-2-1-3-5-12/h6-10,12,15H,1-5H2,(H,18,19)/b14-10+
InChIKeyCMZWOPZPARMVPI-GXDHUFHOSA-N
MW275.78 g/mol
LogP3.80
Rot. Bonds2

About (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one

(3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one (PubChem CID 141072176) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one
PubChem CID141072176
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name(3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one
SMILESO=C1NC(C2CCCCC2)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO/c17-13-8-6-11(7-9-13)10-14-15(18-16(14)19)12-4-2-1-3-5-12/h6-10,12,15H,1-5H2,(H,18,19)/b14-10+
InChIKeyCMZWOPZPARMVPI-GXDHUFHOSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one (CID 141072176) is (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one is O=C1NC(C2CCCCC2)/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one?
The InChIKey is CMZWOPZPARMVPI-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18ClNO/c17-13-8-6-11(7-9-13)10-14-15(18-16(14)19)12-4-2-1-3-5-12/h6-10,12,15H,1-5H2,(H,18,19)/b14-10+.
What are the key properties of (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one?
(3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one has a molecular weight of 275.78 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)methylidene]-4-cyclohexylazetidin-2-one is sourced from PubChem (CID 141072176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).