5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H26N2O6 — CID 11798724

IUPAC5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N2O6/c1-4-17-35-26(30)23-18(3)28-25(20-9-7-6-8-10-20)24(27(31)34-5-2)22(23)16-13-19-11-14-21(15-12-19)29(32)33/h4,6-16,22,28H,1,5,17H2,2-3H3/b16-13+
InChIKeyFLQOOPYURIFIBR-DTQAZKPQSA-N
MW474.51 g/mol
LogP4.80
Rot. Bonds9

About 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11798724) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11798724
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26N2O6/c1-4-17-35-26(30)23-18(3)28-25(20-9-7-6-8-10-20)24(27(31)34-5-2)22(23)16-13-19-11-14-21(15-12-19)29(32)33/h4,6-16,22,28H,1,5,17H2,2-3H3/b16-13+
InChIKeyFLQOOPYURIFIBR-DTQAZKPQSA-N
XLogP4.80
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11798724) is 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCC)C1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FLQOOPYURIFIBR-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-4-17-35-26(30)23-18(3)28-25(20-9-7-6-8-10-20)24(27(31)34-5-2)22(23)16-13-19-11-14-21(15-12-19)29(32)33/h4,6-16,22,28H,1,5,17H2,2-3H3/b16-13+.
What are the key properties of 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 474.51 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-prop-2-enyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11798724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).