ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate

C28H22ClF4NO3 — CID 142835385

IUPACethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cccc2Cc2c(OCc3ccc(F)cc3Cl)cccc2C(F)(F)F)c1
InChIInChI=1S/C28H22ClF4NO3/c1-2-36-27(35)18-6-3-7-21(14-18)34-13-5-8-22(34)16-23-24(28(31,32)33)9-4-10-26(23)37-17-19-11-12-20(30)15-25(19)29/h3-15H,2,16-17H2,1H3
InChIKeyPGPZULLFSOZIAJ-UHFFFAOYSA-N
MW531.93 g/mol
LogP7.64
Rot. Bonds8

About ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate

ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate (PubChem CID 142835385) has the molecular formula C28H22ClF4NO3 and a molecular weight of 531.93 g/mol. Its IUPAC name is ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate
PubChem CID142835385
Molecular FormulaC28H22ClF4NO3
Molecular Weight531.93 g/mol
Exact Mass531.12
IUPAC Nameethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cccc2Cc2c(OCc3ccc(F)cc3Cl)cccc2C(F)(F)F)c1
InChIInChI=1S/C28H22ClF4NO3/c1-2-36-27(35)18-6-3-7-21(14-18)34-13-5-8-22(34)16-23-24(28(31,32)33)9-4-10-26(23)37-17-19-11-12-20(30)15-25(19)29/h3-15H,2,16-17H2,1H3
InChIKeyPGPZULLFSOZIAJ-UHFFFAOYSA-N
XLogP7.64
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.93
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate (CID 142835385) is ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2cccc2Cc2c(OCc3ccc(F)cc3Cl)cccc2C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate?
The InChIKey is PGPZULLFSOZIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4NO3/c1-2-36-27(35)18-6-3-7-21(14-18)34-13-5-8-22(34)16-23-24(28(31,32)33)9-4-10-26(23)37-17-19-11-12-20(30)15-25(19)29/h3-15H,2,16-17H2,1H3.
What are the key properties of ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate?
ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate has a molecular weight of 531.93 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-6-(trifluoromethyl)phenyl]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 142835385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).