(E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

C28H32F2O3S — CID 10206438

IUPAC(E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIInChI=1S/C28H32F2O3S/c1-16(11-25(31)32)23-14-19-18(9-8-10-22(19)34-23)20-12-17(27(2,3)4)13-21(28(5,6)7)26(20)33-15-24(29)30/h8-14,24H,15H2,1-7H3,(H,31,32)/b16-11+
InChIKeyHDGYNNANHOVHIN-LFIBNONCSA-N
MW486.62 g/mol
LogP8.30
Rot. Bonds6

About (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

(E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 10206438) has the molecular formula C28H32F2O3S and a molecular weight of 486.62 g/mol. Its IUPAC name is (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID10206438
Molecular FormulaC28H32F2O3S
Molecular Weight486.62 g/mol
Exact Mass486.20
IUPAC Name(E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIInChI=1S/C28H32F2O3S/c1-16(11-25(31)32)23-14-19-18(9-8-10-22(19)34-23)20-12-17(27(2,3)4)13-21(28(5,6)7)26(20)33-15-24(29)30/h8-14,24H,15H2,1-7H3,(H,31,32)/b16-11+
InChIKeyHDGYNNANHOVHIN-LFIBNONCSA-N
XLogP8.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 10206438) is (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1.
What is the InChIKey of (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is HDGYNNANHOVHIN-LFIBNONCSA-N. The full InChI is InChI=1S/C28H32F2O3S/c1-16(11-25(31)32)23-14-19-18(9-8-10-22(19)34-23)20-12-17(27(2,3)4)13-21(28(5,6)7)26(20)33-15-24(29)30/h8-14,24H,15H2,1-7H3,(H,31,32)/b16-11+.
What are the key properties of (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 486.62 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 10206438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).