2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole

C25H22ClFN2O — CID 70833742

About 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole

2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole (PubChem CID 70833742) has the molecular formula C25H22ClFN2O and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole
• PubChem CID: 70833742
• Molecular Formula: C25H22ClFN2O
• Molecular Weight: 420.92 g/mol
• Exact Mass: 420.14
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole
• SMILES: CC1=CC(C2C=c3cc(-c4cnc(-c5c(F)cccc5Cl)[nH]4)oc3=CC2)=CC(C)C1
• InChI: InChI=1S/C25H22ClFN2O/c1-14-8-15(2)10-17(9-14)16-6-7-22-18(11-16)12-23(30-22)21-13-28-25(29-21)24-19(26)4-3-5-20(24)27/h3-5,7,9-14,16H,6,8H2,1-2H3,(H,28,29)
• InChIKey: MPEWRQPXNCHVJR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.92
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole (CID 70833742) is 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole is CC1=CC(C2C=c3cc(-c4cnc(-c5c(F)cccc5Cl)[nH]4)oc3=CC2)=CC(C)C1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole?

The InChIKey is MPEWRQPXNCHVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O/c1-14-8-15(2)10-17(9-14)16-6-7-22-18(11-16)12-23(30-22)21-13-28-25(29-21)24-19(26)4-3-5-20(24)27/h3-5,7,9-14,16H,6,8H2,1-2H3,(H,28,29).

What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole?

2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole has a molecular weight of 420.92 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-5-[5-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-1-benzofuran-2-yl]-1H-imidazole is sourced from PubChem (CID 70833742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).