4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile

C21H14N2O2 — CID 21297486

IUPAC4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cccc(C(O)c3ccccc3)c2)cc1C#N
InChIInChI=1S/C21H14N2O2/c22-13-17-9-10-20(12-18(17)14-23)25-19-8-4-7-16(11-19)21(24)15-5-2-1-3-6-15/h1-12,21,24H
InChIKeyANJIOFZCUDZBLD-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.30
Rot. Bonds4

About 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile

4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 21297486) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID21297486
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cccc(C(O)c3ccccc3)c2)cc1C#N
InChIInChI=1S/C21H14N2O2/c22-13-17-9-10-20(12-18(17)14-23)25-19-8-4-7-16(11-19)21(24)15-5-2-1-3-6-15/h1-12,21,24H
InChIKeyANJIOFZCUDZBLD-UHFFFAOYSA-N
XLogP4.30
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[3-(3,4-dicyanophenoxy)phenyl]-hydroxymethyl]phenoxy]benzene-1,2-dicarbonitrile;3-[(2,3-dicyanophenyl)-hydroxymethyl]benzene-1,2-dicarbonitrile
CID 21297491
4-(3,5-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667751
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 746627
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
4,5-diphenoxybenzene-1,2-dicarbonitrile
CID 680327
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217

Frequently Asked Questions

What is the IUPAC name of 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile (CID 21297486) is 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2cccc(C(O)c3ccccc3)c2)cc1C#N.
What is the InChIKey of 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is ANJIOFZCUDZBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c22-13-17-9-10-20(12-18(17)14-23)25-19-8-4-7-16(11-19)21(24)15-5-2-1-3-6-15/h1-12,21,24H.
What are the key properties of 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile?
4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 326.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[hydroxy(phenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 21297486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).