4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile

C15H12ClNO3 — CID 107743034

IUPAC4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
SMILESCOc1cc(CO)ccc1Oc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H12ClNO3/c1-19-15-6-10(9-18)2-5-13(15)20-14-7-12(16)4-3-11(14)8-17/h2-7,18H,9H2,1H3
InChIKeyUQVRNEYIRIYHIY-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.50
Rot. Bonds4

About 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile

4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile (PubChem CID 107743034) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
PubChem CID107743034
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
SMILESCOc1cc(CO)ccc1Oc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H12ClNO3/c1-19-15-6-10(9-18)2-5-13(15)20-14-7-12(16)4-3-11(14)8-17/h2-7,18H,9H2,1H3
InChIKeyUQVRNEYIRIYHIY-UHFFFAOYSA-N
XLogP3.50
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
CID 107743036
[4-(2-amino-4-chlorophenoxy)-3-methoxyphenyl]methanol
CID 107742518
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzamide
CID 107743804
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 112630475
[4-[2-chloro-4-(methylaminomethyl)phenoxy]-3-methoxyphenyl]methanol
CID 107743646
[4-[3-chloro-2-(hydroxymethyl)phenoxy]-3-methoxyphenyl]methanol
CID 107743505
2-(4-ethyl-2-methoxyphenoxy)-5-methylbenzonitrile
CID 107928298
4-[4-(2-amino-2-oxoethyl)-N-sulfinoanilino]-1-(4-chloro-2-methoxyphenoxy)-2-cyanobenzene
CID 175193665
[4-[(5-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 102974846
4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788603
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile (CID 107743034) is 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile is COc1cc(CO)ccc1Oc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile?
The InChIKey is UQVRNEYIRIYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-19-15-6-10(9-18)2-5-13(15)20-14-7-12(16)4-3-11(14)8-17/h2-7,18H,9H2,1H3.
What are the key properties of 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile?
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile has a molecular weight of 289.72 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile is sourced from PubChem (CID 107743034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).