3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile

C16H11NO3 — CID 67872611

IUPAC3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1
InChIInChI=1S/C16H11NO3/c17-10-11-5-7-13(16(20)9-11)15(19)8-6-12-3-1-2-4-14(12)18/h1-9,18,20H/b8-6+
InChIKeyMVZVKEPJYBZMJO-SOFGYWHQSA-N
MW265.27 g/mol
LogP2.87
Rot. Bonds3

About 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile

3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 67872611) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID67872611
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1
InChIInChI=1S/C16H11NO3/c17-10-11-5-7-13(16(20)9-11)15(19)8-6-12-3-1-2-4-14(12)18/h1-9,18,20H/b8-6+
InChIKeyMVZVKEPJYBZMJO-SOFGYWHQSA-N
XLogP2.87
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2'-Hydroxychalcone
CID 638276
2-Propen-1-one, 1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-
CID 5357218
2,2'-Dihydroxychalcone
CID 638277
2'-Hydroxybenzophenone
CID 8348
2'-Hydroxy-3-phenylpropiophenone
CID 77052
2'-beta-Dihydroxychalcone
CID 6022229
(2E,4E)-1-(2-hydroxyphenyl)-5-phenylpenta-2,4-dien-1-one
CID 1550573
2,4'-Dihydroxybenzophenone
CID 220295
2,2',5'-Trihydroxychalcone
CID 5805298
2,2'-Dihydroxybenzophenone
CID 70038
3-Hydroxybenzophenone
CID 83050
2'-Hydroxy-4'-methylacetophenone
CID 81338

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile (CID 67872611) is 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is MVZVKEPJYBZMJO-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H11NO3/c17-10-11-5-7-13(16(20)9-11)15(19)8-6-12-3-1-2-4-14(12)18/h1-9,18,20H/b8-6+.
What are the key properties of 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile?
3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 265.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 67872611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).