6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione

C27H25Cl2F3N2O4S — CID 91299972

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 91299972) has the molecular formula C27H25Cl2F3N2O4S and a molecular weight of 601.47 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione
• PubChem CID: 91299972
• Molecular Formula: C27H25Cl2F3N2O4S
• Molecular Weight: 601.47 g/mol
• Exact Mass: 600.09
• IUPAC Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H25Cl2F3N2O4S/c1-37-21-7-6-14(10-17(21)28)8-9-26(15-4-2-3-5-15)13-20(35)23(24(36)38-26)39-25-33-19-12-16(27(30,31)32)11-18(29)22(19)34-25/h6-7,10-12,15,23H,2-5,8-9,13H2,1H3,(H,33,34)
• InChIKey: OVBOHZMELIFKQS-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.47
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
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 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione (CID 91299972) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione.

What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione?

The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione?

The InChIKey is OVBOHZMELIFKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O4S/c1-37-21-7-6-14(10-17(21)28)8-9-26(15-4-2-3-5-15)13-20(35)23(24(36)38-26)39-25-33-19-12-16(27(30,31)32)11-18(29)22(19)34-25/h6-7,10-12,15,23H,2-5,8-9,13H2,1H3,(H,33,34).

What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione?

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 601.47 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 91299972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).