dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate

C19H23NO4 — CID 14642196

IUPACdimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
SMILESCOC(=O)C1=C/N(C)c2ccccc2C(C)C/C(C)=C\1C(=O)OC
InChIInChI=1S/C19H23NO4/c1-12-10-13(2)17(19(22)24-5)15(18(21)23-4)11-20(3)16-9-7-6-8-14(12)16/h6-9,11-12H,10H2,1-5H3/b15-11+,17-13+
InChIKeyVDHQVEVHMWUDEY-VZOKDOFJSA-N
MW329.40 g/mol
LogP3.18
Rot. Bonds2

About dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate

dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate (PubChem CID 14642196) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
PubChem CID14642196
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namedimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
SMILESCOC(=O)C1=C/N(C)c2ccccc2C(C)C/C(C)=C\1C(=O)OC
InChIInChI=1S/C19H23NO4/c1-12-10-13(2)17(19(22)24-5)15(18(21)23-4)11-20(3)16-9-7-6-8-14(12)16/h6-9,11-12H,10H2,1-5H3/b15-11+,17-13+
InChIKeyVDHQVEVHMWUDEY-VZOKDOFJSA-N
XLogP3.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
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Dimethyl 1,5-dimethyl-1h-1-benzoazepine-3,4-dicarboxylate
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Dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
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Ethyl 1-methyl-1-benzazepine-3-carboxylate
CID 102266419
Dimethyl 2-methyl-1h-1-benzoazepine-3,4-dicarboxylate
CID 129864805
dimethyl 1,2-diphenyl-2H-pyridine-4,5-dicarboxylate
CID 132557459
dimethyl 1-(4-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557460
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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate (CID 14642196) is dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate is COC(=O)C1=C/N(C)c2ccccc2C(C)C/C(C)=C\1C(=O)OC.
What is the InChIKey of dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
The InChIKey is VDHQVEVHMWUDEY-VZOKDOFJSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12-10-13(2)17(19(22)24-5)15(18(21)23-4)11-20(3)16-9-7-6-8-14(12)16/h6-9,11-12H,10H2,1-5H3/b15-11+,17-13+.
What are the key properties of dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4E)-1,5,7-trimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate is sourced from PubChem (CID 14642196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).