3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H26N2O7 — CID 46888166

IUPAC3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N2O7/c1-16-21(24(28)32-3)23(18-9-7-10-19(15-18)27(30)31)22(17(2)26-16)25(29)34-14-8-13-33-20-11-5-4-6-12-20/h4-7,9-12,15,23,26H,8,13-14H2,1-3H3
InChIKeyITJUOAWJGNAQEG-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.01
Rot. Bonds9

About 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46888166) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46888166
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N2O7/c1-16-21(24(28)32-3)23(18-9-7-10-19(15-18)27(30)31)22(17(2)26-16)25(29)34-14-8-13-33-20-11-5-4-6-12-20/h4-7,9-12,15,23,26H,8,13-14H2,1-3H3
InChIKeyITJUOAWJGNAQEG-UHFFFAOYSA-N
XLogP4.01
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46888166) is 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ITJUOAWJGNAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-16-21(24(28)32-3)23(18-9-7-10-19(15-18)27(30)31)22(17(2)26-16)25(29)34-14-8-13-33-20-11-5-4-6-12-20/h4-7,9-12,15,23,26H,8,13-14H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46888166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).