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

C26H30O4 — CID 10294771

IUPAC(E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H30O4/c1-7-29-26-21(16(4)5)12-19(15(2)3)13-22(26)20-10-8-9-18-14-23(30-25(18)20)17(6)11-24(27)28/h8-16H,7H2,1-6H3,(H,27,28)/b17-11+
InChIKeyOUHBUMDSRWMXGE-GZTJUZNOSA-N
MW406.52 g/mol
LogP7.23
Rot. Bonds7

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

(E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 10294771) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID10294771
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H30O4/c1-7-29-26-21(16(4)5)12-19(15(2)3)13-22(26)20-10-8-9-18-14-23(30-25(18)20)17(6)11-24(27)28/h8-16H,7H2,1-6H3,(H,27,28)/b17-11+
InChIKeyOUHBUMDSRWMXGE-GZTJUZNOSA-N
XLogP7.23
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 57.23
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-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (CID 10294771) is (E)-3-[7-[2-ethoxy-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-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is OUHBUMDSRWMXGE-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H30O4/c1-7-29-26-21(16(4)5)12-19(15(2)3)13-22(26)20-10-8-9-18-14-23(30-25(18)20)17(6)11-24(27)28/h8-16H,7H2,1-6H3,(H,27,28)/b17-11+.
What are the key properties of (E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
(E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 406.52 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 10294771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).