Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H17FN2O6 — CID 1296864

IUPACdimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C=C(C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)C3=CC=C(C=C3)F
InChIInChI=1S/C21H17FN2O6/c1-29-20(25)17-11-23(15-9-5-14(22)6-10-15)12-18(21(26)30-2)19(17)13-3-7-16(8-4-13)24(27)28/h3-12,19H,1-2H3
InChIKeyHBVIHLKCDKYCBE-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.40
Rot. Bonds6

About Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1296864) has the molecular formula C21H17FN2O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameDimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1296864
Molecular FormulaC21H17FN2O6
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Namedimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C=C(C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)C3=CC=C(C=C3)F
InChIInChI=1S/C21H17FN2O6/c1-29-20(25)17-11-23(15-9-5-14(22)6-10-15)12-18(21(26)30-2)19(17)13-3-7-16(8-4-13)24(27)28/h3-12,19H,1-2H3
InChIKeyHBVIHLKCDKYCBE-UHFFFAOYSA-N
XLogP3.40
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity696

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Dimethyl 1,2,6-trimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1123519
Palonidipine Hydrochloride
CID 119153
Dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295301
Dimethyl 1-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1296921
Dimethyl 1-(3,4-difluorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1313969
Dimethyl 4-methyl-6-(methylamino)-2-(4-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
CID 44388764
1-(3,4-Dimethyl-phenyl)-4-(2-fluoro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 630047
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-1-phenyl-, diethyl ester
CID 1286952
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-1-(phenylmethyl)-, diethyl ester
CID 3055354
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-1-(phenylmethyl)-, diethyl ester
CID 3055355
Palonidipine
CID 119154
Dimethyl 4-[4-(benzylamino)-3-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 356263

Frequently Asked Questions

What is the IUPAC name of Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 1296864) is dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CN(C=C(C1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)C3=CC=C(C=C3)F.
What is the InChIKey of Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HBVIHLKCDKYCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O6/c1-29-20(25)17-11-23(15-9-5-14(22)6-10-15)12-18(21(26)30-2)19(17)13-3-7-16(8-4-13)24(27)28/h3-12,19H,1-2H3.
What are the key properties of Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 1-(4-fluorophenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1296864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).