methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C23H33N2O7P — CID 13363701

IUPACmethyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOP(=O)(OCCCC)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H33N2O7P/c1-6-8-13-31-33(29,32-14-9-7-2)22-17(4)24-16(3)20(23(26)30-5)21(22)18-11-10-12-19(15-18)25(27)28/h10-12,15,21,24H,6-9,13-14H2,1-5H3
InChIKeyAAGHLLHPTYOESO-UHFFFAOYSA-N
MW480.50 g/mol
LogP5.79
Rot. Bonds12

About methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 13363701) has the molecular formula C23H33N2O7P and a molecular weight of 480.50 g/mol. Its IUPAC name is methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID13363701
Molecular FormulaC23H33N2O7P
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Namemethyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOP(=O)(OCCCC)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H33N2O7P/c1-6-8-13-31-33(29,32-14-9-7-2)22-17(4)24-16(3)20(23(26)30-5)21(22)18-11-10-12-19(15-18)25(27)28/h10-12,15,21,24H,6-9,13-14H2,1-5H3
InChIKeyAAGHLLHPTYOESO-UHFFFAOYSA-N
XLogP5.79
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 55.79
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl 5-[bis(2-methoxyethoxy)phosphoryl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 13363727
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
methyl 5-[(7-ethoxy-7-oxoheptyl)carbamoyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70075147

Frequently Asked Questions

What is the IUPAC name of methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 13363701) is methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCCCOP(=O)(OCCCC)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is AAGHLLHPTYOESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2O7P/c1-6-8-13-31-33(29,32-14-9-7-2)22-17(4)24-16(3)20(23(26)30-5)21(22)18-11-10-12-19(15-18)25(27)28/h10-12,15,21,24H,6-9,13-14H2,1-5H3.
What are the key properties of methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 480.50 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-dibutoxyphosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13363701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).