(13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one

C21H31ClN2O2 — CID 24757716

IUPAC(13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one
SMILESO=C1CCCCCCCCCC/C(=N\OCc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C21H31ClN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20+
InChIKeyXHLDCQFSHCDMNU-HIXSDJFHSA-N
MW378.94 g/mol
LogP5.63
Rot. Bonds3

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

(13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one (PubChem CID 24757716) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one.

Molecular Properties

Compound Name(13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one
PubChem CID24757716
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name(13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one
SMILESO=C1CCCCCCCCCC/C(=N\OCc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C21H31ClN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20+
InChIKeyXHLDCQFSHCDMNU-HIXSDJFHSA-N
XLogP5.63
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.94
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one?
The IUPAC name of (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one (CID 24757716) is (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one.
What is the SMILES notation for (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one?
The canonical SMILES for (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one is O=C1CCCCCCCCCC/C(=N\OCc2ccc(Cl)cc2)CCN1.
What is the InChIKey of (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one?
The InChIKey is XHLDCQFSHCDMNU-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c22-19-13-11-18(12-14-19)17-26-24-20-9-7-5-3-1-2-4-6-8-10-21(25)23-16-15-20/h11-14H,1-10,15-17H2,(H,23,25)/b24-20+.
What are the key properties of (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one?
(13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one has a molecular weight of 378.94 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-13-[(4-chlorophenyl)methoxyimino]-azacyclopentadecan-2-one is sourced from PubChem (CID 24757716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).