4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid

C24H23BrN2O3 — CID 90687930

IUPAC4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C24H23BrN2O3/c1-15-20(23(28)26-13-7-10-17-8-4-3-5-9-17)22(18-11-6-12-19(25)14-18)21(24(29)30)16(2)27-15/h3-12,14,21-22H,13H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyIQLTYWNETQVXQS-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.81
Rot. Bonds6

About 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid

4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 90687930) has the molecular formula C24H23BrN2O3 and a molecular weight of 467.36 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID90687930
Molecular FormulaC24H23BrN2O3
Molecular Weight467.36 g/mol
Exact Mass466.09
IUPAC Name4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C24H23BrN2O3/c1-15-20(23(28)26-13-7-10-17-8-4-3-5-9-17)22(18-11-6-12-19(25)14-18)21(24(29)30)16(2)27-15/h3-12,14,21-22H,13H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyIQLTYWNETQVXQS-UHFFFAOYSA-N
XLogP4.81
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid (CID 90687930) is 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid is CC1=NC(C)=C(C(=O)NCC=Cc2ccccc2)C(c2cccc(Br)c2)C1C(=O)O.
What is the InChIKey of 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is IQLTYWNETQVXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3/c1-15-20(23(28)26-13-7-10-17-8-4-3-5-9-17)22(18-11-6-12-19(25)14-18)21(24(29)30)16(2)27-15/h3-12,14,21-22H,13H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid?
4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 467.36 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 90687930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).