5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H30N2O7 — CID 70494245

IUPAC5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCC(C=Cc1ccccc1)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O7/c1-18-24(27(31)36-4)26(21-11-8-12-22(17-21)30(33)34)25(19(2)29-18)28(32)37-23(15-16-35-3)14-13-20-9-6-5-7-10-20/h5-14,17,23,26,29H,15-16H2,1-4H3
InChIKeyCQUOAKMJJONOKS-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.66
Rot. Bonds10

About 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70494245) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70494245
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCC(C=Cc1ccccc1)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O7/c1-18-24(27(31)36-4)26(21-11-8-12-22(17-21)30(33)34)25(19(2)29-18)28(32)37-23(15-16-35-3)14-13-20-9-6-5-7-10-20/h5-14,17,23,26,29H,15-16H2,1-4H3
InChIKeyCQUOAKMJJONOKS-UHFFFAOYSA-N
XLogP4.66
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
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

3-O-methyl 5-O-(4-methyl-1-phenylpent-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67937742
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
3-O-methyl 5-O-(1-phenylhex-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080046

Frequently Asked Questions

What is the IUPAC name of 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70494245) is 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COCCC(C=Cc1ccccc1)OC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CQUOAKMJJONOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-18-24(27(31)36-4)26(21-11-8-12-22(17-21)30(33)34)25(19(2)29-18)28(32)37-23(15-16-35-3)14-13-20-9-6-5-7-10-20/h5-14,17,23,26,29H,15-16H2,1-4H3.
What are the key properties of 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 506.56 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(5-methoxy-1-phenylpent-1-en-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70494245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).