1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one

C31H41F2NO — CID 102366597

IUPAC1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1Cc2cc(F)ccc2/C=C\c2ccc(F)cc21
InChIInChI=1S/C31H41F2NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(35)34-24-27-22-28(32)20-18-25(27)16-17-26-19-21-29(33)23-30(26)34/h16-23H,2-15,24H2,1H3/b17-16-
InChIKeyVMWRGFVCLQBFHT-MSUUIHNZSA-N
MW481.67 g/mol
LogP9.46
Rot. Bonds14

About 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one

1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one (PubChem CID 102366597) has the molecular formula C31H41F2NO and a molecular weight of 481.67 g/mol. Its IUPAC name is 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one
PubChem CID102366597
Molecular FormulaC31H41F2NO
Molecular Weight481.67 g/mol
Exact Mass481.32
IUPAC Name1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1Cc2cc(F)ccc2/C=C\c2ccc(F)cc21
InChIInChI=1S/C31H41F2NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(35)34-24-27-22-28(32)20-18-25(27)16-17-26-19-21-29(33)23-30(26)34/h16-23H,2-15,24H2,1H3/b17-16-
InChIKeyVMWRGFVCLQBFHT-MSUUIHNZSA-N
XLogP9.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one?
The IUPAC name of 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one (CID 102366597) is 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one.
What is the SMILES notation for 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one?
The canonical SMILES for 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1Cc2cc(F)ccc2/C=C\c2ccc(F)cc21.
What is the InChIKey of 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one?
The InChIKey is VMWRGFVCLQBFHT-MSUUIHNZSA-N. The full InChI is InChI=1S/C31H41F2NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(35)34-24-27-22-28(32)20-18-25(27)16-17-26-19-21-29(33)23-30(26)34/h16-23H,2-15,24H2,1H3/b17-16-.
What are the key properties of 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one?
1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one has a molecular weight of 481.67 g/mol, XLogP of 9.46, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11Z)-3,8-difluoro-6H-benzo[c][1]benzazocin-5-yl]hexadecan-1-one is sourced from PubChem (CID 102366597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).