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

C30H28F2O3S — CID 10300948

IUPAC(E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(-c4ccccc4)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIInChI=1S/C30H28F2O3S/c1-18(13-28(33)34)26-16-22-21(11-8-12-25(22)36-26)23-14-20(19-9-6-5-7-10-19)15-24(30(2,3)4)29(23)35-17-27(31)32/h5-16,27H,17H2,1-4H3,(H,33,34)/b18-13+
InChIKeyFRSSAHYCNBSYOU-QGOAFFKASA-N
MW506.61 g/mol
LogP8.66
Rot. Bonds7

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

(E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 10300948) has the molecular formula C30H28F2O3S and a molecular weight of 506.61 g/mol. Its IUPAC name is (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID10300948
Molecular FormulaC30H28F2O3S
Molecular Weight506.61 g/mol
Exact Mass506.17
IUPAC Name(E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2c(-c3cc(-c4ccccc4)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIInChI=1S/C30H28F2O3S/c1-18(13-28(33)34)26-16-22-21(11-8-12-25(22)36-26)23-14-20(19-9-6-5-7-10-19)15-24(30(2,3)4)29(23)35-17-27(31)32/h5-16,27H,17H2,1-4H3,(H,33,34)/b18-13+
InChIKeyFRSSAHYCNBSYOU-QGOAFFKASA-N
XLogP8.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 58.66
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-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 10300948) is (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc2c(-c3cc(-c4ccccc4)cc(C(C)(C)C)c3OCC(F)F)cccc2s1.
What is the InChIKey of (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is FRSSAHYCNBSYOU-QGOAFFKASA-N. The full InChI is InChI=1S/C30H28F2O3S/c1-18(13-28(33)34)26-16-22-21(11-8-12-25(22)36-26)23-14-20(19-9-6-5-7-10-19)15-24(30(2,3)4)29(23)35-17-27(31)32/h5-16,27H,17H2,1-4H3,(H,33,34)/b18-13+.
What are the key properties of (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 506.61 g/mol, XLogP of 8.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-phenylphenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 10300948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).