ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate

C20H16F3NO3 — CID 11349345

IUPACethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate
SMILESCCOC(=O)/C1=C/c2ccccc2N(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C20H16F3NO3/c1-2-27-18(25)16-11-13-7-4-6-10-17(13)24(19(26)20(21,22)23)12-14-8-3-5-9-15(14)16/h3-11H,2,12H2,1H3/b16-11+
InChIKeyLDDCJPSHRUTKRK-LFIBNONCSA-N
MW375.35 g/mol
LogP4.20
Rot. Bonds2

About ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate

ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate (PubChem CID 11349345) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate.

Molecular Properties

Compound Nameethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate
PubChem CID11349345
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Nameethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate
SMILESCCOC(=O)/C1=C/c2ccccc2N(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C20H16F3NO3/c1-2-27-18(25)16-11-13-7-4-6-10-17(13)24(19(26)20(21,22)23)12-14-8-3-5-9-15(14)16/h3-11H,2,12H2,1H3/b16-11+
InChIKeyLDDCJPSHRUTKRK-LFIBNONCSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[Methyl(phenyl)amino]-2-oxoethyl 2-methylbenzoate
CID 2336314
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Methyl 1-oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 1487878
Methyl 2-(4-fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 3613856
(3,4-Difluorophenyl)methyl 2-(4-methylphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031170
N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide
CID 4176103
N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide
CID 4176140
N-(2,5-dimethylphenyl)-N-methyl-1-oxoisochromene-4-carboxamide
CID 4178581
Ethyl 1-[(2-methylphenyl)methyl]-2-oxoquinoline-4-carboxylate
CID 5067419
Ethyl 2-acetyl-3-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 372864
ethyl 4-[p-(2,2,2-trifluoro-N-hexadecylacetamido)benzamido]benzoate
CID 20437363
N-methyl-N-(2-methylphenyl)-1-oxoisochromene-4-carboxamide
CID 4178579

Frequently Asked Questions

What is the IUPAC name of ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate?
The IUPAC name of ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate (CID 11349345) is ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate.
What is the SMILES notation for ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate?
The canonical SMILES for ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate is CCOC(=O)/C1=C/c2ccccc2N(C(=O)C(F)(F)F)Cc2ccccc21.
What is the InChIKey of ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate?
The InChIKey is LDDCJPSHRUTKRK-LFIBNONCSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-2-27-18(25)16-11-13-7-4-6-10-17(13)24(19(26)20(21,22)23)12-14-8-3-5-9-15(14)16/h3-11H,2,12H2,1H3/b16-11+.
What are the key properties of ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate?
ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11E)-5-(2,2,2-trifluoroacetyl)-6H-benzo[c][1]benzazocine-11-carboxylate is sourced from PubChem (CID 11349345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).