5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate

C22H24ClNO5 — CID 92857308

IUPAC5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(/C=C\C(C)=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H24ClNO5/c1-12(2)29-22(27)18-14(4)24-17(11-10-13(3)25)20(21(26)28-5)19(18)15-8-6-7-9-16(15)23/h6-12,19,24H,1-5H3/b11-10-/t19-/m1/s1
InChIKeyRHMYPSDWHYSHHB-OEIFXAAASA-N
MW417.89 g/mol
LogP3.82
Rot. Bonds6

About 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 92857308) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID92857308
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(/C=C\C(C)=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1Cl
InChIInChI=1S/C22H24ClNO5/c1-12(2)29-22(27)18-14(4)24-17(11-10-13(3)25)20(21(26)28-5)19(18)15-8-6-7-9-16(15)23/h6-12,19,24H,1-5H3/b11-10-/t19-/m1/s1
InChIKeyRHMYPSDWHYSHHB-OEIFXAAASA-N
XLogP3.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-O-(1-cyanoethyl) 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923856
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
3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 165367284
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
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfonyl-1,4-dihydropyridine-3-carboxylate
CID 19835231
methyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(4-propan-2-yloxyphenyl)sulfinyl-1,4-dihydropyridine-3-carboxylate
CID 19835206
dimethyl 2-(2-aminoethylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14569907
CID 70585326
CID 70585326
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 92857308) is 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(/C=C\C(C)=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1Cl.
What is the InChIKey of 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RHMYPSDWHYSHHB-OEIFXAAASA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-12(2)29-22(27)18-14(4)24-17(11-10-13(3)25)20(21(26)28-5)19(18)15-8-6-7-9-16(15)23/h6-12,19,24H,1-5H3/b11-10-/t19-/m1/s1.
What are the key properties of 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 417.89 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-propan-2-yl (4R)-4-(2-chlorophenyl)-2-methyl-6-[(Z)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 92857308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).