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

C24H20ClF5O3S — CID 90418017

IUPACethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)sc(C)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C24H20ClF5O3S/c1-3-32-20(31)9-4-14-10-18(26)22(19(27)11-14)33-12-17-21(24(28,29)30)13(2)34-23(17)15-5-7-16(25)8-6-15/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyCDVSMDVCNFENLI-UHFFFAOYSA-N
MW518.93 g/mol
LogP7.75
Rot. Bonds8

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

ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate (PubChem CID 90418017) has the molecular formula C24H20ClF5O3S and a molecular weight of 518.93 g/mol. Its IUPAC name is ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
PubChem CID90418017
Molecular FormulaC24H20ClF5O3S
Molecular Weight518.93 g/mol
Exact Mass518.07
IUPAC Nameethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)sc(C)c2C(F)(F)F)c(F)c1
InChIInChI=1S/C24H20ClF5O3S/c1-3-32-20(31)9-4-14-10-18(26)22(19(27)11-14)33-12-17-21(24(28,29)30)13(2)34-23(17)15-5-7-16(25)8-6-15/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyCDVSMDVCNFENLI-UHFFFAOYSA-N
XLogP7.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.93
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate (CID 90418017) is ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)sc(C)c2C(F)(F)F)c(F)c1.
What is the InChIKey of ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate?
The InChIKey is CDVSMDVCNFENLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF5O3S/c1-3-32-20(31)9-4-14-10-18(26)22(19(27)11-14)33-12-17-21(24(28,29)30)13(2)34-23(17)15-5-7-16(25)8-6-15/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate?
ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate has a molecular weight of 518.93 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-(4-chlorophenyl)-5-methyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 90418017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).