ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate

C23H19ClF5NO3 — CID 90405892

IUPACethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H19ClF5NO3/c1-2-32-21(31)8-3-14-11-18(25)22(19(26)12-14)33-13-20-17(23(27,28)29)9-10-30(20)16-6-4-15(24)5-7-16/h4-7,9-12H,2-3,8,13H2,1H3
InChIKeyIJHPWKFEEGPVCX-UHFFFAOYSA-N
MW487.85 g/mol
LogP6.50
Rot. Bonds8

About ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate

ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate (PubChem CID 90405892) has the molecular formula C23H19ClF5NO3 and a molecular weight of 487.85 g/mol. Its IUPAC name is ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate
PubChem CID90405892
Molecular FormulaC23H19ClF5NO3
Molecular Weight487.85 g/mol
Exact Mass487.10
IUPAC Nameethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C23H19ClF5NO3/c1-2-32-21(31)8-3-14-11-18(25)22(19(26)12-14)33-13-20-17(23(27,28)29)9-10-30(20)16-6-4-15(24)5-7-16/h4-7,9-12H,2-3,8,13H2,1H3
InChIKeyIJHPWKFEEGPVCX-UHFFFAOYSA-N
XLogP6.50
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.85
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate 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-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate (CID 90405892) is ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
The InChIKey is IJHPWKFEEGPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5NO3/c1-2-32-21(31)8-3-14-11-18(25)22(19(26)12-14)33-13-20-17(23(27,28)29)9-10-30(20)16-6-4-15(24)5-7-16/h4-7,9-12H,2-3,8,13H2,1H3.
What are the key properties of ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate?
ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate has a molecular weight of 487.85 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 90405892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).