dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate

C23H18N2O6 — CID 71714269

IUPACdimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)Nc2ccc3ccccc3c21
InChIInChI=1S/C23H18N2O6/c1-30-22(26)19-18-16-6-4-3-5-13(16)9-12-17(18)24-21(20(19)23(27)31-2)14-7-10-15(11-8-14)25(28)29/h3-12,21,24H,1-2H3
InChIKeyPPGHLIPZYRKDMF-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.01
Rot. Bonds4

About dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate

dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate (PubChem CID 71714269) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate
PubChem CID71714269
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Namedimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)Nc2ccc3ccccc3c21
InChIInChI=1S/C23H18N2O6/c1-30-22(26)19-18-16-6-4-3-5-13(16)9-12-17(18)24-21(20(19)23(27)31-2)14-7-10-15(11-8-14)25(28)29/h3-12,21,24H,1-2H3
InChIKeyPPGHLIPZYRKDMF-UHFFFAOYSA-N
XLogP4.01
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine
CID 1103160
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
(1S,3R)-1-(4-nitrophenyl)-3-phenyl-2,3-dihydro-1H-benzo[f][1,3]benzoxazine
CID 11303599
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273791
[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
CID 139705997
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate (CID 71714269) is dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)Nc2ccc3ccccc3c21.
What is the InChIKey of dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate?
The InChIKey is PPGHLIPZYRKDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-30-22(26)19-18-16-6-4-3-5-13(16)9-12-17(18)24-21(20(19)23(27)31-2)14-7-10-15(11-8-14)25(28)29/h3-12,21,24H,1-2H3.
What are the key properties of dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate?
dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate has a molecular weight of 418.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-nitrophenyl)-3,4-dihydrobenzo[f]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 71714269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).