(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid

C27H31FO4 — CID 10225147

IUPAC(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2o1
InChIInChI=1S/C27H31FO4/c1-16(2)20-13-22(17(3)4)27(31-11-7-10-28)23(14-20)21-9-6-8-19-15-24(32-26(19)21)18(5)12-25(29)30/h6,8-9,12-17H,7,10-11H2,1-5H3,(H,29,30)/b18-12+
InChIKeySPSOFQGNXAPYIS-LDADJPATSA-N
MW438.54 g/mol
LogP7.57
Rot. Bonds9

About (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid

(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 10225147) has the molecular formula C27H31FO4 and a molecular weight of 438.54 g/mol. Its IUPAC name is (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID10225147
Molecular FormulaC27H31FO4
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2o1
InChIInChI=1S/C27H31FO4/c1-16(2)20-13-22(17(3)4)27(31-11-7-10-28)23(14-20)21-9-6-8-19-15-24(32-26(19)21)18(5)12-25(29)30/h6,8-9,12-17H,7,10-11H2,1-5H3,(H,29,30)/b18-12+
InChIKeySPSOFQGNXAPYIS-LDADJPATSA-N
XLogP7.57
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (CID 10225147) is (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2o1.
What is the InChIKey of (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is SPSOFQGNXAPYIS-LDADJPATSA-N. The full InChI is InChI=1S/C27H31FO4/c1-16(2)20-13-22(17(3)4)27(31-11-7-10-28)23(14-20)21-9-6-8-19-15-24(32-26(19)21)18(5)12-25(29)30/h6,8-9,12-17H,7,10-11H2,1-5H3,(H,29,30)/b18-12+.
What are the key properties of (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 438.54 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 10225147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).