6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one

C23H19Cl3F2N2O2S — CID 177239496

About 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one

6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one (PubChem CID 177239496) has the molecular formula C23H19Cl3F2N2O2S and a molecular weight of 531.84 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one
• PubChem CID: 177239496
• Molecular Formula: C23H19Cl3F2N2O2S
• Molecular Weight: 531.84 g/mol
• Exact Mass: 530.02
• IUPAC Name: 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one
• SMILES: C=CC1=C(C=C(C)C)CN(C(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c2=O)C1
• InChI: InChI=1S/C23H19Cl3F2N2O2S/c1-4-13-10-30(11-14(13)8-12(2)3)22(32)19-17(9-18(23(26,27)28)29-21(19)31)33-20-15(24)6-5-7-16(20)25/h4-9H,1,10-11H2,2-3H3,(H,29,31)
• InChIKey: UCABKUDAICSBKH-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.84
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one?

The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one (CID 177239496) is 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one.

What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one?

The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one is C=CC1=C(C=C(C)C)CN(C(=O)c2c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)Cl)[nH]c2=O)C1.

What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one?

The InChIKey is UCABKUDAICSBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3F2N2O2S/c1-4-13-10-30(11-14(13)8-12(2)3)22(32)19-17(9-18(23(26,27)28)29-21(19)31)33-20-15(24)6-5-7-16(20)25/h4-9H,1,10-11H2,2-3H3,(H,29,31).

What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one?

6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 531.84 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 177239496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).