3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one

C29H29F2N3O3 — CID 139552167

About 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one

3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one (PubChem CID 139552167) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one
• PubChem CID: 139552167
• Molecular Formula: C29H29F2N3O3
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one
• SMILES: CC/C=C(/C=C\c1cn(-c2ccc3ncn(C)c3c2)c(=O)c(-c2ccc(OC(F)F)cc2)c1C)OCC
• InChI: InChI=1S/C29H29F2N3O3/c1-5-7-23(36-6-2)12-10-21-17-34(22-11-15-25-26(16-22)33(4)18-32-25)28(35)27(19(21)3)20-8-13-24(14-9-20)37-29(30)31/h7-18,29H,5-6H2,1-4H3/b12-10-,23-7-
• InChIKey: FRKNEOYRRGIMSU-JRKJYYLLSA-N
• XLogP: 6.64
• TPSA: 58.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one?

The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one (CID 139552167) is 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one.

What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one?

The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one is CC/C=C(/C=C\c1cn(-c2ccc3ncn(C)c3c2)c(=O)c(-c2ccc(OC(F)F)cc2)c1C)OCC.

What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one?

The InChIKey is FRKNEOYRRGIMSU-JRKJYYLLSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-5-7-23(36-6-2)12-10-21-17-34(22-11-15-25-26(16-22)33(4)18-32-25)28(35)27(19(21)3)20-8-13-24(14-9-20)37-29(30)31/h7-18,29H,5-6H2,1-4H3/b12-10-,23-7-.

What are the key properties of 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one?

3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one has a molecular weight of 505.57 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(difluoromethoxy)phenyl]-5-[(1Z,3Z)-3-ethoxyhexa-1,3-dienyl]-4-methyl-1-(3-methylbenzimidazol-5-yl)pyridin-2-one is sourced from PubChem (CID 139552167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).