4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile

C24H24F2N2O3 — CID 91421147

IUPAC4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile
SMILESCC1=NC(C)=C(C(=O)CCC(C)C)C(c2cc(F)c(F)c3c(=O)cc(C)oc23)C1C#N
InChIInChI=1S/C24H24F2N2O3/c1-11(2)6-7-18(29)20-14(5)28-13(4)16(10-27)21(20)15-9-17(25)23(26)22-19(30)8-12(3)31-24(15)22/h8-9,11,16,21H,6-7H2,1-5H3
InChIKeyHLJBULZFHISUBE-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.36
Rot. Bonds5

About 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile

4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile (PubChem CID 91421147) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile
PubChem CID91421147
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Name4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile
SMILESCC1=NC(C)=C(C(=O)CCC(C)C)C(c2cc(F)c(F)c3c(=O)cc(C)oc23)C1C#N
InChIInChI=1S/C24H24F2N2O3/c1-11(2)6-7-18(29)20-14(5)28-13(4)16(10-27)21(20)15-9-17(25)23(26)22-19(30)8-12(3)31-24(15)22/h8-9,11,16,21H,6-7H2,1-5H3
InChIKeyHLJBULZFHISUBE-UHFFFAOYSA-N
XLogP5.36
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile (CID 91421147) is 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile is CC1=NC(C)=C(C(=O)CCC(C)C)C(c2cc(F)c(F)c3c(=O)cc(C)oc23)C1C#N.
What is the InChIKey of 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is HLJBULZFHISUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-11(2)6-7-18(29)20-14(5)28-13(4)16(10-27)21(20)15-9-17(25)23(26)22-19(30)8-12(3)31-24(15)22/h8-9,11,16,21H,6-7H2,1-5H3.
What are the key properties of 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile?
4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 426.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-5-(4-methylpentanoyl)-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 91421147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).