4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile

C15H11NO4 — CID 38900024

IUPAC4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C15H11NO4/c16-8-10-1-4-12(5-2-10)20-9-15(19)13-6-3-11(17)7-14(13)18/h1-7,17-18H,9H2
InChIKeyCXTYOJAEEUGUCU-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.23
Rot. Bonds4

About 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile

4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 38900024) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile
PubChem CID38900024
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)c2ccc(O)cc2O)cc1
InChIInChI=1S/C15H11NO4/c16-8-10-1-4-12(5-2-10)20-9-15(19)13-6-3-11(17)7-14(13)18/h1-7,17-18H,9H2
InChIKeyCXTYOJAEEUGUCU-UHFFFAOYSA-N
XLogP2.23
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dihydroxyphenyl)-2-(4-ethoxyphenoxy)ethanone
CID 678669
4-[2-(2,4-dichlorophenyl)-2-oxoethoxy]benzonitrile
CID 7818712
4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595
4-[2-(2-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 2440861
1-(2-hydroxy-4-methoxyphenyl)-2-phenoxyethanone
CID 12541853
4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]benzonitrile
CID 7627302
ethane;methyl 3-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzoate
CID 144606949
1-(2,4-dihydroxyphenyl)-2-(2,5-dimethylphenoxy)ethanone
CID 16641365
4-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]phenyl]benzonitrile
CID 7627777
1-(2,4-dihydroxyphenyl)-2-hydroxyethanone
CID 11715230
7-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 78788494
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile (CID 38900024) is 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)c2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is CXTYOJAEEUGUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c16-8-10-1-4-12(5-2-10)20-9-15(19)13-6-3-11(17)7-14(13)18/h1-7,17-18H,9H2.
What are the key properties of 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile?
4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 38900024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).