dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C16H26NO7P — CID 614300

IUPACdimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOP(=O)(CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)OCC
InChIInChI=1S/C16H26NO7P/c1-7-23-25(20,24-8-2)9-12-13(15(18)21-5)10(3)17-11(4)14(12)16(19)22-6/h12,17H,7-9H2,1-6H3
InChIKeyLXAJPPBLSJRDEZ-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.37
Rot. Bonds8

About dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 614300) has the molecular formula C16H26NO7P and a molecular weight of 375.36 g/mol. Its IUPAC name is dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID614300
Molecular FormulaC16H26NO7P
Molecular Weight375.36 g/mol
Exact Mass375.14
IUPAC Namedimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOP(=O)(CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)OCC
InChIInChI=1S/C16H26NO7P/c1-7-23-25(20,24-8-2)9-12-13(15(18)21-5)10(3)17-11(4)14(12)16(19)22-6/h12,17H,7-9H2,1-6H3
InChIKeyLXAJPPBLSJRDEZ-UHFFFAOYSA-N
XLogP2.37
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
CID 23220426
methyl 4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89362086
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4644958
diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
5-O-ethyl 3-O-methyl 4-(2,3-dichloro-4,5,6-trideuteriophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 119057365
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 10635830
2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid
CID 58065637
methyl 4-(2-diethoxyphosphorylacetyl)benzoate
CID 86060714
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 614300) is dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOP(=O)(CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC)OCC.
What is the InChIKey of dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LXAJPPBLSJRDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO7P/c1-7-23-25(20,24-8-2)9-12-13(15(18)21-5)10(3)17-11(4)14(12)16(19)22-6/h12,17H,7-9H2,1-6H3.
What are the key properties of dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 375.36 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(diethoxyphosphorylmethyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 614300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).