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

C30H27ClN2O2 — CID 69429944

IUPAC4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClN2O2/c1-20-27(19-32)29(24-14-9-15-25(31)18-24)28(30(34)35)21(2)33(20)17-16-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,18,26,29H,16-17H2,1-2H3,(H,34,35)
InChIKeyKHDROKCTVSMUSK-UHFFFAOYSA-N
MW483.01 g/mol
LogP7.12
Rot. Bonds7

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

4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid (PubChem CID 69429944) has the molecular formula C30H27ClN2O2 and a molecular weight of 483.01 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid
PubChem CID69429944
Molecular FormulaC30H27ClN2O2
Molecular Weight483.01 g/mol
Exact Mass482.18
IUPAC Name4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H27ClN2O2/c1-20-27(19-32)29(24-14-9-15-25(31)18-24)28(30(34)35)21(2)33(20)17-16-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,18,26,29H,16-17H2,1-2H3,(H,34,35)
InChIKeyKHDROKCTVSMUSK-UHFFFAOYSA-N
XLogP7.12
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid (CID 69429944) is 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid is CC1=C(C#N)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The InChIKey is KHDROKCTVSMUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O2/c1-20-27(19-32)29(24-14-9-15-25(31)18-24)28(30(34)35)21(2)33(20)17-16-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,18,26,29H,16-17H2,1-2H3,(H,34,35).
What are the key properties of 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid has a molecular weight of 483.01 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-cyano-1-(3,3-diphenylpropyl)-2,6-dimethyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69429944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).