ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate

C27H29F3O3S — CID 69218068

IUPACethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)c1cc2c(-c3cc(C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIInChI=1S/C27H29F3O3S/c1-7-32-24(31)13-17(3)23-14-19-18(9-8-10-22(19)34-23)20-11-16(2)12-21(26(4,5)6)25(20)33-15-27(28,29)30/h8-14H,7,15H2,1-6H3/b17-13-
InChIKeyJMSXHTPKQMPPTE-LGMDPLHJSA-N
MW490.59 g/mol
LogP8.08
Rot. Bonds6

About ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate

ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate (PubChem CID 69218068) has the molecular formula C27H29F3O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate
PubChem CID69218068
Molecular FormulaC27H29F3O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Nameethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)c1cc2c(-c3cc(C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIInChI=1S/C27H29F3O3S/c1-7-32-24(31)13-17(3)23-14-19-18(9-8-10-22(19)34-23)20-11-16(2)12-21(26(4,5)6)25(20)33-15-27(28,29)30/h8-14H,7,15H2,1-6H3/b17-13-
InChIKeyJMSXHTPKQMPPTE-LGMDPLHJSA-N
XLogP8.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 66896874
(Z)-3-[4-[3,5-bis(2-methylbutan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 67497762
(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 66896560
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
methyl 4-[3-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
CID 66811029
ethyl (E)-3-[3-[[3,5-bis(trifluoromethyl)phenoxy]methyl]phenyl]but-2-enoate
CID 10502839
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
CID 67497628
ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate
CID 11730257
methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
CID 66810885
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate (CID 69218068) is ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate is CCOC(=O)/C=C(/C)c1cc2c(-c3cc(C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1.
What is the InChIKey of ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate?
The InChIKey is JMSXHTPKQMPPTE-LGMDPLHJSA-N. The full InChI is InChI=1S/C27H29F3O3S/c1-7-32-24(31)13-17(3)23-14-19-18(9-8-10-22(19)34-23)20-11-16(2)12-21(26(4,5)6)25(20)33-15-27(28,29)30/h8-14H,7,15H2,1-6H3/b17-13-.
What are the key properties of ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate?
ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate has a molecular weight of 490.59 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate is sourced from PubChem (CID 69218068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).