(E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid

C31H23NO5 — CID 10601104

IUPAC(E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIInChI=1S/C31H23NO5/c33-26-15-14-23(19-25(26)32-29(34)16-17-30(35)36)21-10-12-22(13-11-21)31-24-8-4-5-9-27(24)37-28(31)18-20-6-2-1-3-7-20/h1-17,19,33H,18H2,(H,32,34)(H,35,36)/b17-16+
InChIKeyXBZZWTLKWFGIOI-WUKNDPDISA-N
MW489.53 g/mol
LogP6.64
Rot. Bonds7

About (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid

(E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid (PubChem CID 10601104) has the molecular formula C31H23NO5 and a molecular weight of 489.53 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid
PubChem CID10601104
Molecular FormulaC31H23NO5
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name(E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIInChI=1S/C31H23NO5/c33-26-15-14-23(19-25(26)32-29(34)16-17-30(35)36)21-10-12-22(13-11-21)31-24-8-4-5-9-27(24)37-28(31)18-20-6-2-1-3-7-20/h1-17,19,33H,18H2,(H,32,34)(H,35,36)/b17-16+
InChIKeyXBZZWTLKWFGIOI-WUKNDPDISA-N
XLogP6.64
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid (CID 10601104) is (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O.
What is the InChIKey of (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid?
The InChIKey is XBZZWTLKWFGIOI-WUKNDPDISA-N. The full InChI is InChI=1S/C31H23NO5/c33-26-15-14-23(19-25(26)32-29(34)16-17-30(35)36)21-10-12-22(13-11-21)31-24-8-4-5-9-27(24)37-28(31)18-20-6-2-1-3-7-20/h1-17,19,33H,18H2,(H,32,34)(H,35,36)/b17-16+.
What are the key properties of (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid?
(E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid has a molecular weight of 489.53 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 10601104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).