diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate

C22H30NO7P — CID 134843988

IUPACdiethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1P(=O)(OC)OC
InChIInChI=1S/C22H30NO7P/c1-8-29-21(24)18-15(4)23(17-12-10-14(3)11-13-17)16(5)19(22(25)30-9-2)20(18)31(26,27-6)28-7/h10-13,20H,8-9H2,1-7H3
InChIKeyLQSVQIRSGQCTOQ-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.34
Rot. Bonds8

About diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 134843988) has the molecular formula C22H30NO7P and a molecular weight of 451.46 g/mol. Its IUPAC name is diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID134843988
Molecular FormulaC22H30NO7P
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Namediethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1P(=O)(OC)OC
InChIInChI=1S/C22H30NO7P/c1-8-29-21(24)18-15(4)23(17-12-10-14(3)11-13-17)16(5)19(22(25)30-9-2)20(18)31(26,27-6)28-7/h10-13,20H,8-9H2,1-7H3
InChIKeyLQSVQIRSGQCTOQ-UHFFFAOYSA-N
XLogP4.34
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-diethoxyphosphoryl-3-(4-dimethylaminophenyl)prop-2-enoate
CID 1550160
3-(4-N,N-Dimethylaminophenyl)propenoic acid, 2-(diethoxyphosphinyl)-, ethyl ester
CID 5379382
3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
CID 134843911
diethyl 4-diethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 134843989
diethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 13586540
dimethyl 2,6-dimethyl-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 19589496
Diethyl 2,6-dimethyl-1-(4-methylphenyl)-4-oxopyridine-3,5-dicarboxylate
CID 21515593
Diethyl 2,6-dimethyl-1-(2-methylphenyl)-4-oxopyridine-3,5-dicarboxylate
CID 21515611
ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 58412272
dimethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 70406155
Ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 76779143
diethyl 1-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 139644781

Frequently Asked Questions

What is the IUPAC name of diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate (CID 134843988) is diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1P(=O)(OC)OC.
What is the InChIKey of diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is LQSVQIRSGQCTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO7P/c1-8-29-21(24)18-15(4)23(17-12-10-14(3)11-13-17)16(5)19(22(25)30-9-2)20(18)31(26,27-6)28-7/h10-13,20H,8-9H2,1-7H3.
What are the key properties of diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 451.46 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-dimethoxyphosphoryl-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 134843988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).