(Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid

C26H27F3O4 — CID 10204841

IUPAC(Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid
SMILESC/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIInChI=1S/C26H27F3O4/c1-13(2)17-9-19(14(3)4)25(32-12-22(27)28)20(10-17)18-8-6-7-16-11-21(33-24(16)18)15(5)23(29)26(30)31/h6-11,13-14,22H,12H2,1-5H3,(H,30,31)/b23-15-
InChIKeyXBEQADTVYAUNQN-HAHDFKILSA-N
MW460.49 g/mol
LogP7.78
Rot. Bonds8

About (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid

(Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid (PubChem CID 10204841) has the molecular formula C26H27F3O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid
PubChem CID10204841
Molecular FormulaC26H27F3O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name(Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid
SMILESC/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIInChI=1S/C26H27F3O4/c1-13(2)17-9-19(14(3)4)25(32-12-22(27)28)20(10-17)18-8-6-7-16-11-21(33-24(16)18)15(5)23(29)26(30)31/h6-11,13-14,22H,12H2,1-5H3,(H,30,31)/b23-15-
InChIKeyXBEQADTVYAUNQN-HAHDFKILSA-N
XLogP7.78
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 57.78
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 (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid?
The IUPAC name of (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid (CID 10204841) is (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid.
What is the SMILES notation for (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid?
The canonical SMILES for (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid is C/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1.
What is the InChIKey of (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid?
The InChIKey is XBEQADTVYAUNQN-HAHDFKILSA-N. The full InChI is InChI=1S/C26H27F3O4/c1-13(2)17-9-19(14(3)4)25(32-12-22(27)28)20(10-17)18-8-6-7-16-11-21(33-24(16)18)15(5)23(29)26(30)31/h6-11,13-14,22H,12H2,1-5H3,(H,30,31)/b23-15-.
What are the key properties of (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid?
(Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid has a molecular weight of 460.49 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[7-[2-(2,2-difluoroethoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]-2-fluorobut-2-enoic acid is sourced from PubChem (CID 10204841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).