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

C24H26O4 — CID 10156519

IUPAC(E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2cc(-c3cc(C(C)C)cc(C(C)C)c3O)ccc2o1
InChIInChI=1S/C24H26O4/c1-13(2)17-10-19(14(3)4)24(27)20(11-17)16-6-7-21-18(9-16)12-22(28-21)15(5)8-23(25)26/h6-14,27H,1-5H3,(H,25,26)/b15-8+
InChIKeyFCYDGDRRCGUFPN-OVCLIPMQSA-N
MW378.47 g/mol
LogP6.54
Rot. Bonds5

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

(E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 10156519) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID10156519
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name(E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1cc2cc(-c3cc(C(C)C)cc(C(C)C)c3O)ccc2o1
InChIInChI=1S/C24H26O4/c1-13(2)17-10-19(14(3)4)24(27)20(11-17)16-6-7-21-18(9-16)12-22(28-21)15(5)8-23(25)26/h6-14,27H,1-5H3,(H,25,26)/b15-8+
InChIKeyFCYDGDRRCGUFPN-OVCLIPMQSA-N
XLogP6.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.54
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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Related Compounds

(E)-3-[5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
CID 58940051
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate
CID 59682076
(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid
CID 57454662
2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol
CID 175043739
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
2,6-diphenyl-4-propan-2-ylphenol
CID 155045328
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
6-hydroxy-N,N-dimethyl-5-propan-2-yl-1-benzofuran-2-carboxamide
CID 166586500
7-(4-hydroxyphenyl)-N,N-dimethyl-5-propan-2-yl-1-benzofuran-2-carboxamide
CID 176811835
azetidin-1-yl-(5-propan-2-yl-1-benzofuran-2-yl)methanone
CID 176932569
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid (CID 10156519) is (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1cc2cc(-c3cc(C(C)C)cc(C(C)C)c3O)ccc2o1.
What is the InChIKey of (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is FCYDGDRRCGUFPN-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H26O4/c1-13(2)17-10-19(14(3)4)24(27)20(11-17)16-6-7-21-18(9-16)12-22(28-21)15(5)8-23(25)26/h6-14,27H,1-5H3,(H,25,26)/b15-8+.
What are the key properties of (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid?
(E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 378.47 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 10156519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).