methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate

C23H16ClF6NO2 — CID 134485054

About methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate

methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate (PubChem CID 134485054) has the molecular formula C23H16ClF6NO2 and a molecular weight of 487.83 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate
• PubChem CID: 134485054
• Molecular Formula: C23H16ClF6NO2
• Molecular Weight: 487.83 g/mol
• Exact Mass: 487.08
• IUPAC Name: methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate
• SMILES: COC(=O)c1cc(-c2ccn(-c3c(C)cc4c(c3C)C(F)(F)C4(F)C(F)(F)F)c2)ccc1Cl
• InChI: InChI=1S/C23H16ClF6NO2/c1-11-8-16-18(22(26,27)21(16,25)23(28,29)30)12(2)19(11)31-7-6-14(10-31)13-4-5-17(24)15(9-13)20(32)33-3/h4-10H,1-3H3
• InChIKey: HRJFFYQTCPDBIU-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 31.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.83
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate?

The IUPAC name of methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate (CID 134485054) is methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate?

The canonical SMILES for methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate is COC(=O)c1cc(-c2ccn(-c3c(C)cc4c(c3C)C(F)(F)C4(F)C(F)(F)F)c2)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate?

The InChIKey is HRJFFYQTCPDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6NO2/c1-11-8-16-18(22(26,27)21(16,25)23(28,29)30)12(2)19(11)31-7-6-14(10-31)13-4-5-17(24)15(9-13)20(32)33-3/h4-10H,1-3H3.

What are the key properties of methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate?

methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate has a molecular weight of 487.83 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[1-[7,8,8-trifluoro-2,4-dimethyl-7-(trifluoromethyl)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl]pyrrol-3-yl]benzoate is sourced from PubChem (CID 134485054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).