bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C25H24N2O7 — CID 34314693

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C25H24N2O7/c1-5-12-32-24(28)21-15(3)26-16(4)22(25(29)33-13-6-2)23(21)20-11-10-19(34-20)17-8-7-9-18(14-17)27(30)31/h5-11,14,23,26H,1-2,12-13H2,3-4H3
InChIKeyGCKWLCRZCHKBDI-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.55
Rot. Bonds9

About bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 34314693) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID34314693
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C25H24N2O7/c1-5-12-32-24(28)21-15(3)26-16(4)22(25(29)33-13-6-2)23(21)20-11-10-19(34-20)17-8-7-9-18(14-17)27(30)31/h5-11,14,23,26H,1-2,12-13H2,3-4H3
InChIKeyGCKWLCRZCHKBDI-UHFFFAOYSA-N
XLogP4.55
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1345915
bis(2-methylpropyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257529
2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652183
bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257538
methyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105691
diethyl 2,6-dimethyl-4-(5-phenylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 988228
bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86741578
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652190
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
ethyl 7-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2851679

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 34314693) is bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GCKWLCRZCHKBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7/c1-5-12-32-24(28)21-15(3)26-16(4)22(25(29)33-13-6-2)23(21)20-11-10-19(34-20)17-8-7-9-18(14-17)27(30)31/h5-11,14,23,26H,1-2,12-13H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 464.47 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2,6-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 34314693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).