(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C24H27Cl2NO6 — CID 100912025

IUPAC(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCCC(=O)C(OC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@@H]1c1cccc(Cl)c1Cl)C(=O)CCC
InChIInChI=1S/C24H27Cl2NO6/c1-5-8-16(28)22(17(29)9-6-2)33-24(32)19-13(4)27-12(3)18(23(30)31)20(19)14-10-7-11-15(25)21(14)26/h7,10-11,20,22,27H,5-6,8-9H2,1-4H3,(H,30,31)/t20-/m0/s1
InChIKeyPKRNNVCAQBOMEA-FQEVSTJZSA-N
MW496.39 g/mol
LogP4.96
Rot. Bonds10

About (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 100912025) has the molecular formula C24H27Cl2NO6 and a molecular weight of 496.39 g/mol. Its IUPAC name is (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID100912025
Molecular FormulaC24H27Cl2NO6
Molecular Weight496.39 g/mol
Exact Mass495.12
IUPAC Name(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCCCC(=O)C(OC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@@H]1c1cccc(Cl)c1Cl)C(=O)CCC
InChIInChI=1S/C24H27Cl2NO6/c1-5-8-16(28)22(17(29)9-6-2)33-24(32)19-13(4)27-12(3)18(23(30)31)20(19)14-10-7-11-15(25)21(14)26/h7,10-11,20,22,27H,5-6,8-9H2,1-4H3,(H,30,31)/t20-/m0/s1
InChIKeyPKRNNVCAQBOMEA-FQEVSTJZSA-N
XLogP4.96
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799
(4S)-4-(2,3-dichlorophenyl)-5-(2,2-dimethylpropanoyloxymethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 10049702
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
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 167600109
4-(2,3-dichlorophenyl)-2-(dimethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154124082
5-(carboxymethyl)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 66809656
4-(2,3-dichlorophenyl)-5-[2-(4-methoxyphenyl)ethoxycarbonyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 141332494
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 100912025) is (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CCCC(=O)C(OC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@@H]1c1cccc(Cl)c1Cl)C(=O)CCC.
What is the InChIKey of (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is PKRNNVCAQBOMEA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27Cl2NO6/c1-5-8-16(28)22(17(29)9-6-2)33-24(32)19-13(4)27-12(3)18(23(30)31)20(19)14-10-7-11-15(25)21(14)26/h7,10-11,20,22,27H,5-6,8-9H2,1-4H3,(H,30,31)/t20-/m0/s1.
What are the key properties of (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 496.39 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 100912025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).