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

C18H21NO4 — CID 14642195

IUPACdimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
SMILESCOC(=O)C1=C/N(C)c2ccccc2CC/C(C)=C\1C(=O)OC
InChIInChI=1S/C18H21NO4/c1-12-9-10-13-7-5-6-8-15(13)19(2)11-14(17(20)22-3)16(12)18(21)23-4/h5-8,11H,9-10H2,1-4H3/b14-11+,16-12+
InChIKeyXZCFSIALADRCDR-MHMBTURYSA-N
MW315.37 g/mol
LogP2.62
Rot. Bonds2

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

dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate (PubChem CID 14642195) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
PubChem CID14642195
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
SMILESCOC(=O)C1=C/N(C)c2ccccc2CC/C(C)=C\1C(=O)OC
InChIInChI=1S/C18H21NO4/c1-12-9-10-13-7-5-6-8-15(13)19(2)11-14(17(20)22-3)16(12)18(21)23-4/h5-8,11H,9-10H2,1-4H3/b14-11+,16-12+
InChIKeyXZCFSIALADRCDR-MHMBTURYSA-N
XLogP2.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2E,4Z)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3-carboxylate
CID 14642197
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653
methyl 3-(9H-acridin-10-yl)propanoate
CID 129155450
methyl 4-(2,3-dihydroindole-1-carbothioylcarbamoyl)benzoate
CID 17178494
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
CID 744395
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate (CID 14642195) is dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate is COC(=O)C1=C/N(C)c2ccccc2CC/C(C)=C\1C(=O)OC.
What is the InChIKey of dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
The InChIKey is XZCFSIALADRCDR-MHMBTURYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-9-10-13-7-5-6-8-15(13)19(2)11-14(17(20)22-3)16(12)18(21)23-4/h5-8,11H,9-10H2,1-4H3/b14-11+,16-12+.
What are the key properties of dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate?
dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.62, 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-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate is sourced from PubChem (CID 14642195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).