2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C25H17F5N2O4 — CID 4853013

About 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 4853013) has the molecular formula C25H17F5N2O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 4853013
• Molecular Formula: C25H17F5N2O4
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.11
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)C(=Cc2c(F)c(F)c(F)c(F)c2F)c2nc3ccccc3[nH]2)cc(OC)c1OC
• InChI: InChI=1S/C25H17F5N2O4/c1-34-16-8-11(9-17(35-2)24(16)36-3)23(33)13(25-31-14-6-4-5-7-15(14)32-25)10-12-18(26)20(28)22(30)21(29)19(12)27/h4-10H,1-3H3,(H,31,32)
• InChIKey: OWARJNCZPZARTB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 4853013) is 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)C(=Cc2c(F)c(F)c(F)c(F)c2F)c2nc3ccccc3[nH]2)cc(OC)c1OC.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is OWARJNCZPZARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O4/c1-34-16-8-11(9-17(35-2)24(16)36-3)23(33)13(25-31-14-6-4-5-7-15(14)32-25)10-12-18(26)20(28)22(30)21(29)19(12)27/h4-10H,1-3H3,(H,31,32).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 504.41 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4853013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).