ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate

C28H23ClF3NO3 — CID 58854293

About ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate

ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58854293) has the molecular formula C28H23ClF3NO3 and a molecular weight of 513.94 g/mol. Its IUPAC name is ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
• PubChem CID: 58854293
• Molecular Formula: C28H23ClF3NO3
• Molecular Weight: 513.94 g/mol
• Exact Mass: 513.13
• IUPAC Name: ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C28H23ClF3NO3/c1-3-35-27(34)20-5-4-6-23(15-20)33-18(2)7-13-25(33)24-16-21(28(30,31)32)10-14-26(24)36-17-19-8-11-22(29)12-9-19/h4-16H,3,17H2,1-2H3
• InChIKey: JDYLKKBSLSEFSD-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.94
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?

The IUPAC name of ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate (CID 58854293) is ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(Cl)cc2)c1.

What is the InChIKey of ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?

The InChIKey is JDYLKKBSLSEFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO3/c1-3-35-27(34)20-5-4-6-23(15-20)33-18(2)7-13-25(33)24-16-21(28(30,31)32)10-14-26(24)36-17-19-8-11-22(29)12-9-19/h4-16H,3,17H2,1-2H3.

What are the key properties of ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate?

ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 513.94 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58854293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).