methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate

C18H21ClNO5P — CID 19816797

IUPACmethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(P2(=O)OCCCO2)C1c1ccccc1Cl
InChIInChI=1S/C18H21ClNO5P/c1-11-15(18(21)23-3)16(13-7-4-5-8-14(13)19)17(12(2)20-11)26(22)24-9-6-10-25-26/h4-5,7-8,16,20H,6,9-10H2,1-3H3
InChIKeyFIWQTUPKIPJAQR-UHFFFAOYSA-N
MW397.80 g/mol
LogP4.34
Rot. Bonds3

About methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 19816797) has the molecular formula C18H21ClNO5P and a molecular weight of 397.80 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID19816797
Molecular FormulaC18H21ClNO5P
Molecular Weight397.80 g/mol
Exact Mass397.08
IUPAC Namemethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(P2(=O)OCCCO2)C1c1ccccc1Cl
InChIInChI=1S/C18H21ClNO5P/c1-11-15(18(21)23-3)16(13-7-4-5-8-14(13)19)17(12(2)20-11)26(22)24-9-6-10-25-26/h4-5,7-8,16,20H,6,9-10H2,1-3H3
InChIKeyFIWQTUPKIPJAQR-UHFFFAOYSA-N
XLogP4.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.80
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4R)-4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86338878
5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
5-O-(2-methoxy-2-phenylethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923802
CID 70585326
CID 70585326
methyl (4S,7R)-4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359789
methyl 4-(2-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863656
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate
CID 19835206
5-O-[1-[5-(dimethylamino)furan-2-yl]ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70064998

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 19816797) is methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(P2(=O)OCCCO2)C1c1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FIWQTUPKIPJAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClNO5P/c1-11-15(18(21)23-3)16(13-7-4-5-8-14(13)19)17(12(2)20-11)26(22)24-9-6-10-25-26/h4-5,7-8,16,20H,6,9-10H2,1-3H3.
What are the key properties of methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 397.80 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19816797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).