(5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one

C19H18ClNO — CID 6946973

IUPAC(5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one
SMILESO=C1C/C(=N\Cc2ccccc2)C[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClNO/c20-17-8-6-15(7-9-17)16-10-18(12-19(22)11-16)21-13-14-4-2-1-3-5-14/h1-9,16H,10-13H2/b21-18-/t16-/m0/s1
InChIKeyURUWOEWVKASZIE-XMMQZVGTSA-N
MW311.81 g/mol
LogP4.82
Rot. Bonds3

About (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one

(5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one (PubChem CID 6946973) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one
PubChem CID6946973
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name(5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one
SMILESO=C1C/C(=N\Cc2ccccc2)C[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18ClNO/c20-17-8-6-15(7-9-17)16-10-18(12-19(22)11-16)21-13-14-4-2-1-3-5-14/h1-9,16H,10-13H2/b21-18-/t16-/m0/s1
InChIKeyURUWOEWVKASZIE-XMMQZVGTSA-N
XLogP4.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one?
The IUPAC name of (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one (CID 6946973) is (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one.
What is the SMILES notation for (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one?
The canonical SMILES for (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one is O=C1C/C(=N\Cc2ccccc2)C[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one?
The InChIKey is URUWOEWVKASZIE-XMMQZVGTSA-N. The full InChI is InChI=1S/C19H18ClNO/c20-17-8-6-15(7-9-17)16-10-18(12-19(22)11-16)21-13-14-4-2-1-3-5-14/h1-9,16H,10-13H2/b21-18-/t16-/m0/s1.
What are the key properties of (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one?
(5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one has a molecular weight of 311.81 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-benzylimino-5-(4-chlorophenyl)cyclohexan-1-one is sourced from PubChem (CID 6946973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).