3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione

C32H38ClFN2O4 — CID 91443340

About 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione

3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 91443340) has the molecular formula C32H38ClFN2O4 and a molecular weight of 569.12 g/mol. Its IUPAC name is 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
• PubChem CID: 91443340
• Molecular Formula: C32H38ClFN2O4
• Molecular Weight: 569.12 g/mol
• Exact Mass: 568.25
• IUPAC Name: 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
• SMILES: CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1F
• InChI: InChI=1S/C32H38ClFN2O4/c1-19(2)36-27-11-10-23(33)16-26(27)35-30(36)17-24-28(37)18-32(40-31(24)38,22-7-5-6-8-22)14-13-21-9-12-29(25(34)15-21)39-20(3)4/h9-12,15-16,19-20,22,24H,5-8,13-14,17-18H2,1-4H3
• InChIKey: XKASZAWEVYUFJJ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.12
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

The IUPAC name of 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione (CID 91443340) is 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione.

What is the SMILES notation for 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

The canonical SMILES for 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4cc(Cl)ccc4n3C(C)C)C(=O)O2)cc1F.

What is the InChIKey of 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

The InChIKey is XKASZAWEVYUFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN2O4/c1-19(2)36-27-11-10-23(33)16-26(27)35-30(36)17-24-28(37)18-32(40-31(24)38,22-7-5-6-8-22)14-13-21-9-12-29(25(34)15-21)39-20(3)4/h9-12,15-16,19-20,22,24H,5-8,13-14,17-18H2,1-4H3.

What are the key properties of 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione?

3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 569.12 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]-6-cyclopentyl-6-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91443340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).