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

C28H23ClF3NO3 — CID 58854293

IUPACethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(Cl)cc2)c1
InChIInChI=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
InChIKeyJDYLKKBSLSEFSD-UHFFFAOYSA-N
MW513.94 g/mol
LogP7.88
Rot. Bonds7

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 Nameethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID58854293
Molecular FormulaC28H23ClF3NO3
Molecular Weight513.94 g/mol
Exact Mass513.13
IUPAC Nameethyl 3-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(Cl)cc2)c1
InChIInChI=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
InChIKeyJDYLKKBSLSEFSD-UHFFFAOYSA-N
XLogP7.88
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).