1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one

C32H27F3N2O2 — CID 59099397

About 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one

1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099397) has the molecular formula C32H27F3N2O2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one
• PubChem CID: 59099397
• Molecular Formula: C32H27F3N2O2
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one
• SMILES: [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3ccc(C)c4c3CCC4)cc2)n(Cc2ccc(C)cc2C)c1=O
• InChI: InChI=1S/C32H27F3N2O2/c1-19-8-10-23(21(3)16-19)18-37-28(17-27(32(33,34)35)30(36-4)31(37)38)22-11-13-24(14-12-22)39-29-15-9-20(2)25-6-5-7-26(25)29/h8-17H,5-7,18H2,1-3H3
• InChIKey: ZOEPMRFSRXZMDV-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 35.59 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one (CID 59099397) is 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3ccc(C)c4c3CCC4)cc2)n(Cc2ccc(C)cc2C)c1=O.

What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

The InChIKey is ZOEPMRFSRXZMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O2/c1-19-8-10-23(21(3)16-19)18-37-28(17-27(32(33,34)35)30(36-4)31(37)38)22-11-13-24(14-12-22)39-29-15-9-20(2)25-6-5-7-26(25)29/h8-17H,5-7,18H2,1-3H3.

What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 528.57 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-[4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).