4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile

C21H14N2O3 — CID 129142530

IUPAC4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1
InChIInChI=1S/C21H14N2O3/c22-13-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)23-14-20-21(25)19(24)11-12-26-20/h3-12,23,25H,14H2
InChIKeyQOMOPJKTDWXRJA-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.23
Rot. Bonds3

About 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile

4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile (PubChem CID 129142530) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile
PubChem CID129142530
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1
InChIInChI=1S/C21H14N2O3/c22-13-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)23-14-20-21(25)19(24)11-12-26-20/h3-12,23,25H,14H2
InChIKeyQOMOPJKTDWXRJA-UHFFFAOYSA-N
XLogP3.23
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[[4-(2-phenylethynyl)anilino]methyl]pyran-4-one
CID 146552729
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoic acid
CID 129142531
methyl 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzoate
CID 145309968
2-[[4-[2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]ethynyl]anilino]methyl]-3-hydroxypyran-4-one
CID 146552731
3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
CID 103235612
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
4-[2-[4-(hydroxyamino)phenyl]ethynyl]benzonitrile;oxaldehyde
CID 156883422
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
4-[2-(furan-2-yl)ethylamino]benzonitrile
CID 60701833
4-(anilinomethyl)benzonitrile
CID 11148468

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile (CID 129142530) is 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile is N#Cc1ccc(C#Cc2ccc(NCc3occc(=O)c3O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile?
The InChIKey is QOMOPJKTDWXRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c22-13-17-5-3-15(4-6-17)1-2-16-7-9-18(10-8-16)23-14-20-21(25)19(24)11-12-26-20/h3-12,23,25H,14H2.
What are the key properties of 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile?
4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile has a molecular weight of 342.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 129142530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).