2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile

C18H12N2O3 — CID 163008841

IUPAC2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
SMILESN#CC(=Cc1ccc(O)cc1)C(C#N)=Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O3/c19-10-14(7-12-1-4-16(21)5-2-12)15(11-20)8-13-3-6-17(22)18(23)9-13/h1-9,21-23H
InChIKeyQKTDXCGSVOFXLS-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.32
Rot. Bonds3

About 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile

2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile (PubChem CID 163008841) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
PubChem CID163008841
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
SMILESN#CC(=Cc1ccc(O)cc1)C(C#N)=Cc1ccc(O)c(O)c1
InChIInChI=1S/C18H12N2O3/c19-10-14(7-12-1-4-16(21)5-2-12)15(11-20)8-13-3-6-17(22)18(23)9-13/h1-9,21-23H
InChIKeyQKTDXCGSVOFXLS-UHFFFAOYSA-N
XLogP3.32
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide
CID 177341664
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
CID 22080485
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
CID 163037453
(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126385934

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile (CID 163008841) is 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile is N#CC(=Cc1ccc(O)cc1)C(C#N)=Cc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
The InChIKey is QKTDXCGSVOFXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c19-10-14(7-12-1-4-16(21)5-2-12)15(11-20)8-13-3-6-17(22)18(23)9-13/h1-9,21-23H.
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile?
2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile has a molecular weight of 304.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile is sourced from PubChem (CID 163008841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).