4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid

C30H28ClNO4 — CID 69434002

IUPAC4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28ClNO4/c1-19-26(29(33)34)28(23-14-9-15-24(31)18-23)27(30(35)36)20(2)32(19)17-16-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,28H,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyORBFVRHVRIAXGJ-UHFFFAOYSA-N
MW502.01 g/mol
LogP6.68
Rot. Bonds8

About 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid

4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 69434002) has the molecular formula C30H28ClNO4 and a molecular weight of 502.01 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
PubChem CID69434002
Molecular FormulaC30H28ClNO4
Molecular Weight502.01 g/mol
Exact Mass501.17
IUPAC Name4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28ClNO4/c1-19-26(29(33)34)28(23-14-9-15-24(31)18-23)27(30(35)36)20(2)32(19)17-16-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,28H,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyORBFVRHVRIAXGJ-UHFFFAOYSA-N
XLogP6.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid
CID 69429944
6-(2-aminoethoxy)-4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-1,2-dimethyl-4H-pyridine-3-carboxylic acid
CID 69069480
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913049
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
2-(3-chlorophenyl)-4-methyl-2,6,7,8,9,10-hexahydropyrido[1,2-a]azepine-1,3-dicarboxylic acid
CID 21405540
2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597
2-[3-(3-chlorophenyl)-2,4-dioxoazetidin-1-yl]acetic acid
CID 70623192
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
(4S)-4-(3-chlorophenyl)-4-phenylbutanoic acid
CID 129383494
4-(3-fluorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411660

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid (CID 69434002) is 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is ORBFVRHVRIAXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO4/c1-19-26(29(33)34)28(23-14-9-15-24(31)18-23)27(30(35)36)20(2)32(19)17-16-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,28H,16-17H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid?
4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 502.01 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 69434002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).