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

C28H30N2O6 — CID 67937742

IUPAC3-O-methyl 5-O-(4-methyl-1-phenylpent-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C=Cc2ccccc2)C(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O6/c1-17(2)23(15-14-20-10-7-6-8-11-20)36-28(32)25-19(4)29-18(3)24(27(31)35-5)26(25)21-12-9-13-22(16-21)30(33)34/h6-17,23,26,29H,1-5H3
InChIKeyJAKXGEPKVUIGER-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.28
Rot. Bonds8

About 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

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 (PubChem CID 67937742) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O-methyl 5-O-(4-methyl-1-phenylpent-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67937742
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name3-O-methyl 5-O-(4-methyl-1-phenylpent-1-en-3-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C=Cc2ccccc2)C(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H30N2O6/c1-17(2)23(15-14-20-10-7-6-8-11-20)36-28(32)25-19(4)29-18(3)24(27(31)35-5)26(25)21-12-9-13-22(16-21)30(33)34/h6-17,23,26,29H,1-5H3
InChIKeyJAKXGEPKVUIGER-UHFFFAOYSA-N
XLogP5.28
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.28
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

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
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
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
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
N-[3-[2,6-dimethyl-3,5-bis(propan-2-yloxycarbonyl)-1,4-dihydropyridin-4-yl]phenyl]-1-phenylmethanimine oxide
CID 10528588
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfane
CID 157253502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C=Cc2ccccc2)C(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is JAKXGEPKVUIGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-17(2)23(15-14-20-10-7-6-8-11-20)36-28(32)25-19(4)29-18(3)24(27(31)35-5)26(25)21-12-9-13-22(16-21)30(33)34/h6-17,23,26,29H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 490.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67937742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).