(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid

C28H34O4 — CID 67497628

IUPAC(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCOc1c(-c2cccc3cc(/C(C)=C\C(=O)O)oc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H34O4/c1-9-31-26-21(15-19(27(3,4)5)16-22(26)28(6,7)8)20-12-10-11-18-14-23(32-25(18)20)17(2)13-24(29)30/h10-16H,9H2,1-8H3,(H,29,30)/b17-13-
InChIKeyHIUNWZPDEBVTQH-LGMDPLHJSA-N
MW434.58 g/mol
LogP7.58
Rot. Bonds5

About (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid

(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 67497628) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID67497628
Molecular FormulaC28H34O4
Molecular Weight434.58 g/mol
Exact Mass434.25
IUPAC Name(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
SMILESCCOc1c(-c2cccc3cc(/C(C)=C\C(=O)O)oc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H34O4/c1-9-31-26-21(15-19(27(3,4)5)16-22(26)28(6,7)8)20-12-10-11-18-14-23(32-25(18)20)17(2)13-24(29)30/h10-16H,9H2,1-8H3,(H,29,30)/b17-13-
InChIKeyHIUNWZPDEBVTQH-LGMDPLHJSA-N
XLogP7.58
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid (CID 67497628) is (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid is CCOc1c(-c2cccc3cc(/C(C)=C\C(=O)O)oc23)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is HIUNWZPDEBVTQH-LGMDPLHJSA-N. The full InChI is InChI=1S/C28H34O4/c1-9-31-26-21(15-19(27(3,4)5)16-22(26)28(6,7)8)20-12-10-11-18-14-23(32-25(18)20)17(2)13-24(29)30/h10-16H,9H2,1-8H3,(H,29,30)/b17-13-.
What are the key properties of (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid?
(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 434.58 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 67497628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).