ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate

C26H32F2O3S — CID 11730257

IUPACethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/c1sccc1-c1cc(CC)cc(C(C)(C)C)c1OCC(F)F
InChIInChI=1S/C26H32F2O3S/c1-7-18-14-20(25(31-16-23(27)28)21(15-18)26(4,5)6)19-11-12-32-22(19)10-9-17(3)13-24(29)30-8-2/h9-15,23H,7-8,16H2,1-6H3/b10-9+,17-13+
InChIKeyMXVZJRIITMHETQ-QDNZWQKDSA-N
MW462.60 g/mol
LogP7.44
Rot. Bonds9

About ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate

ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate (PubChem CID 11730257) has the molecular formula C26H32F2O3S and a molecular weight of 462.60 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate
PubChem CID11730257
Molecular FormulaC26H32F2O3S
Molecular Weight462.60 g/mol
Exact Mass462.20
IUPAC Nameethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/c1sccc1-c1cc(CC)cc(C(C)(C)C)c1OCC(F)F
InChIInChI=1S/C26H32F2O3S/c1-7-18-14-20(25(31-16-23(27)28)21(15-18)26(4,5)6)19-11-12-32-22(19)10-9-17(3)13-24(29)30-8-2/h9-15,23H,7-8,16H2,1-6H3/b10-9+,17-13+
InChIKeyMXVZJRIITMHETQ-QDNZWQKDSA-N
XLogP7.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-[3-(3-cyclohexyl-5-ethyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
CID 21136500
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
(E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 10300948
ethyl (Z)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]prop-2-enoate
CID 165145828
ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 169481309
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate
CID 134946572
ethyl (Z)-3-[4-[3-tert-butyl-5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoate
CID 69218068
3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 86594129
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
CID 161085246
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate (CID 11730257) is ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/c1sccc1-c1cc(CC)cc(C(C)(C)C)c1OCC(F)F.
What is the InChIKey of ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is MXVZJRIITMHETQ-QDNZWQKDSA-N. The full InChI is InChI=1S/C26H32F2O3S/c1-7-18-14-20(25(31-16-23(27)28)21(15-18)26(4,5)6)19-11-12-32-22(19)10-9-17(3)13-24(29)30-8-2/h9-15,23H,7-8,16H2,1-6H3/b10-9+,17-13+.
What are the key properties of ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate?
ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 462.60 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[3-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-ethylphenyl]thiophen-2-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 11730257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).