3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile

C16H14ClNO3 — CID 81135278

IUPAC3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile
SMILESCOc1cccc(C(O)COc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-20-13-4-2-3-12(8-13)15(19)10-21-16-6-5-11(9-18)7-14(16)17/h2-8,15,19H,10H2,1H3
InChIKeyMBJPGPMKEMMRDP-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.33
Rot. Bonds5

About 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile

3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile (PubChem CID 81135278) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile
PubChem CID81135278
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile
SMILESCOc1cccc(C(O)COc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H14ClNO3/c1-20-13-4-2-3-12(8-13)15(19)10-21-16-6-5-11(9-18)7-14(16)17/h2-8,15,19H,10H2,1H3
InChIKeyMBJPGPMKEMMRDP-UHFFFAOYSA-N
XLogP3.33
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 112725152
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CID 109416668
2-[2-(hydroxymethyl)phenoxy]-1-(3-methoxyphenyl)ethanol
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1-(3-methoxyphenyl)-2-(2-propoxyphenoxy)ethanol
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3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
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2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-(3-methoxyphenyl)ethanol
CID 103175339
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
2-[3-(1-aminoethyl)phenoxy]-1-(3-methoxyphenyl)ethanol
CID 81134404
2-(3,5-difluorophenoxy)-1-(3-methoxyphenyl)ethanol
CID 62783956
1-[4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]ethanone
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3-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]thiophene-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile (CID 81135278) is 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile is COc1cccc(C(O)COc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile?
The InChIKey is MBJPGPMKEMMRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-20-13-4-2-3-12(8-13)15(19)10-21-16-6-5-11(9-18)7-14(16)17/h2-8,15,19H,10H2,1H3.
What are the key properties of 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile?
3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile is sourced from PubChem (CID 81135278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).