13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one

C22H32ClNO3 — CID 122177216

IUPAC13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one
SMILESO=C1CCCCCCCCCCC(=NOCc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C22H32ClNO3/c23-20-15-13-19(14-16-20)18-27-24-21-10-7-5-3-1-2-4-6-8-12-22(25)26-17-9-11-21/h13-16H,1-12,17-18H2
InChIKeyLIHIQLFTJROFPB-UHFFFAOYSA-N
MW393.96 g/mol
LogP6.45
Rot. Bonds3

About 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one

13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one (PubChem CID 122177216) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one.

Molecular Properties

Compound Name13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one
PubChem CID122177216
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one
SMILESO=C1CCCCCCCCCCC(=NOCc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C22H32ClNO3/c23-20-15-13-19(14-16-20)18-27-24-21-10-7-5-3-1-2-4-6-8-12-22(25)26-17-9-11-21/h13-16H,1-12,17-18H2
InChIKeyLIHIQLFTJROFPB-UHFFFAOYSA-N
XLogP6.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
The IUPAC name of 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one (CID 122177216) is 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one.
What is the SMILES notation for 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
The canonical SMILES for 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one is O=C1CCCCCCCCCCC(=NOCc2ccc(Cl)cc2)CCCO1.
What is the InChIKey of 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
The InChIKey is LIHIQLFTJROFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNO3/c23-20-15-13-19(14-16-20)18-27-24-21-10-7-5-3-1-2-4-6-8-12-22(25)26-17-9-11-21/h13-16H,1-12,17-18H2.
What are the key properties of 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one has a molecular weight of 393.96 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(4-chlorophenyl)methoxyimino]-oxacyclohexadecan-2-one is sourced from PubChem (CID 122177216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).