4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde

C28H22ClF3N2O2S — CID 118464736

About 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde

4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde (PubChem CID 118464736) has the molecular formula C28H22ClF3N2O2S and a molecular weight of 543.01 g/mol. Its IUPAC name is 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde.

Molecular Properties

• Compound Name: 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde
• PubChem CID: 118464736
• Molecular Formula: C28H22ClF3N2O2S
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.10
• IUPAC Name: 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde
• SMILES: COc1cc(C2CCCc3nc(SCc4c(F)cc(C=O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
• InChI: InChI=1S/C28H22ClF3N2O2S/c1-36-26-13-17(5-10-22(26)29)20-3-2-4-25-27(20)34(19-8-6-18(30)7-9-19)28(33-25)37-15-21-23(31)11-16(14-35)12-24(21)32/h5-14,20H,2-4,15H2,1H3
• InChIKey: ABTOBNVVGZDZCG-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde?

The IUPAC name of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde (CID 118464736) is 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde.

What is the SMILES notation for 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde?

The canonical SMILES for 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde is COc1cc(C2CCCc3nc(SCc4c(F)cc(C=O)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.

What is the InChIKey of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde?

The InChIKey is ABTOBNVVGZDZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O2S/c1-36-26-13-17(5-10-22(26)29)20-3-2-4-25-27(20)34(19-8-6-18(30)7-9-19)28(33-25)37-15-21-23(31)11-16(14-35)12-24(21)32/h5-14,20H,2-4,15H2,1H3.

What are the key properties of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde?

4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde has a molecular weight of 543.01 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 118464736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).