13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one

C22H31ClFNO3 — CID 122177217

IUPAC13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one
SMILESO=C1CCCCCCCCCCC(=NOCc2c(F)cccc2Cl)CCCO1
InChIInChI=1S/C22H31ClFNO3/c23-20-13-9-14-21(24)19(20)17-28-25-18-11-7-5-3-1-2-4-6-8-15-22(26)27-16-10-12-18/h9,13-14H,1-8,10-12,15-17H2
InChIKeyJGPANZQJHGFBIL-UHFFFAOYSA-N
MW411.95 g/mol
LogP6.59
Rot. Bonds3

About 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one

13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one (PubChem CID 122177217) has the molecular formula C22H31ClFNO3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one.

Molecular Properties

Compound Name13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one
PubChem CID122177217
Molecular FormulaC22H31ClFNO3
Molecular Weight411.95 g/mol
Exact Mass411.20
IUPAC Name13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one
SMILESO=C1CCCCCCCCCCC(=NOCc2c(F)cccc2Cl)CCCO1
InChIInChI=1S/C22H31ClFNO3/c23-20-13-9-14-21(24)19(20)17-28-25-18-11-7-5-3-1-2-4-6-8-15-22(26)27-16-10-12-18/h9,13-14H,1-8,10-12,15-17H2
InChIKeyJGPANZQJHGFBIL-UHFFFAOYSA-N
XLogP6.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 56.59
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-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
The IUPAC name of 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one (CID 122177217) is 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one.
What is the SMILES notation for 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
The canonical SMILES for 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one is O=C1CCCCCCCCCCC(=NOCc2c(F)cccc2Cl)CCCO1.
What is the InChIKey of 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
The InChIKey is JGPANZQJHGFBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClFNO3/c23-20-13-9-14-21(24)19(20)17-28-25-18-11-7-5-3-1-2-4-6-8-15-22(26)27-16-10-12-18/h9,13-14H,1-8,10-12,15-17H2.
What are the key properties of 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one?
13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one has a molecular weight of 411.95 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2-chloro-6-fluorophenyl)methoxyimino]-oxacyclohexadecan-2-one is sourced from PubChem (CID 122177217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).