(E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid

C24H26O4 — CID 58940051

IUPAC(E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCc1cc(-c2ccc3oc(/C(C)=C/C(=O)O)cc3c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H26O4/c1-6-15-10-18(23(27)19(11-15)24(3,4)5)16-7-8-20-17(12-16)13-21(28-20)14(2)9-22(25)26/h7-13,27H,6H2,1-5H3,(H,25,26)/b14-9+
InChIKeyMRURULATCNOKOI-NTEUORMPSA-N
MW378.47 g/mol
LogP6.15
Rot. Bonds4

About (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid

(E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 58940051) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID58940051
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name(E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCc1cc(-c2ccc3oc(/C(C)=C/C(=O)O)cc3c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H26O4/c1-6-15-10-18(23(27)19(11-15)24(3,4)5)16-7-8-20-17(12-16)13-21(28-20)14(2)9-22(25)26/h7-13,27H,6H2,1-5H3,(H,25,26)/b14-9+
InChIKeyMRURULATCNOKOI-NTEUORMPSA-N
XLogP6.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.15
H-Bond Donors ≤ 52
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-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid (CID 58940051) is (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid is CCc1cc(-c2ccc3oc(/C(C)=C/C(=O)O)cc3c2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is MRURULATCNOKOI-NTEUORMPSA-N. The full InChI is InChI=1S/C24H26O4/c1-6-15-10-18(23(27)19(11-15)24(3,4)5)16-7-8-20-17(12-16)13-21(28-20)14(2)9-22(25)26/h7-13,27H,6H2,1-5H3,(H,25,26)/b14-9+.
What are the key properties of (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
(E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 378.47 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 58940051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).