dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate

C36H33NO4 — CID 56650474

IUPACdimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC(c2ccccc2)(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C36H33NO4/c1-4-37-32(35(39)41-3)31(34(38)40-2)30(26-17-9-5-10-18-26)25-36(28-21-13-7-14-22-28,29-23-15-8-16-24-29)33(37)27-19-11-6-12-20-27/h5-25,33H,4H2,1-3H3
InChIKeyLRJRPGNDBFHSNE-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.73
Rot. Bonds7

About dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate

dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (PubChem CID 56650474) has the molecular formula C36H33NO4 and a molecular weight of 543.66 g/mol. Its IUPAC name is dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
PubChem CID56650474
Molecular FormulaC36H33NO4
Molecular Weight543.66 g/mol
Exact Mass543.24
IUPAC Namedimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate
SMILESCCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC(c2ccccc2)(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C36H33NO4/c1-4-37-32(35(39)41-3)31(34(38)40-2)30(26-17-9-5-10-18-26)25-36(28-21-13-7-14-22-28,29-23-15-8-16-24-29)33(37)27-19-11-6-12-20-27/h5-25,33H,4H2,1-3H3
InChIKeyLRJRPGNDBFHSNE-UHFFFAOYSA-N
XLogP6.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 1-ethyl-2-methyl-5-phenylspiro[2H-azepine-3,9'-fluorene]-6,7-dicarboxylate
CID 56655254
methyl 1,3,4-triphenyl-2,3-dihydropyrrole-5-carboxylate
CID 11834966
methyl 5-oxo-2,3-diphenyl-2H-furan-4-carboxylate
CID 70977330
dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651154
3-O-ethyl 5-O-methyl 6-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidine-3,5-dicarboxylate
CID 102049007
tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
CID 11841585
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
dimethyl 5-morpholin-4-yl-3-phenylcyclopenta-1,3-diene-1,2-dicarboxylate
CID 12964338
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The IUPAC name of dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate (CID 56650474) is dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is CCN1C(C(=O)OC)=C(C(=O)OC)C(c2ccccc2)=CC(c2ccccc2)(c2ccccc2)C1c1ccccc1.
What is the InChIKey of dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
The InChIKey is LRJRPGNDBFHSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO4/c1-4-37-32(35(39)41-3)31(34(38)40-2)30(26-17-9-5-10-18-26)25-36(28-21-13-7-14-22-28,29-23-15-8-16-24-29)33(37)27-19-11-6-12-20-27/h5-25,33H,4H2,1-3H3.
What are the key properties of dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate?
dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate has a molecular weight of 543.66 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethyl-2,3,3,5-tetraphenyl-2H-azepine-6,7-dicarboxylate is sourced from PubChem (CID 56650474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).