3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile

C17H16ClNO2 — CID 163378154

IUPAC3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(O)cc2)cc1C#N
InChIInChI=1S/C17H16ClNO2/c1-17(2,12-4-6-14(20)7-5-12)13-8-11(10-19)16(21-3)15(18)9-13/h4-9,20H,1-3H3
InChIKeyGBDLCSDIQKONCF-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.25
Rot. Bonds3

About 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile

3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile (PubChem CID 163378154) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile
PubChem CID163378154
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(O)cc2)cc1C#N
InChIInChI=1S/C17H16ClNO2/c1-17(2,12-4-6-14(20)7-5-12)13-8-11(10-19)16(21-3)15(18)9-13/h4-9,20H,1-3H3
InChIKeyGBDLCSDIQKONCF-UHFFFAOYSA-N
XLogP4.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 169251914
3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
CID 155702096
5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 166044804
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methoxy-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile;ethane
CID 155702085
5-amino-3-chloro-2-methoxybenzonitrile
CID 131296171
2-chloro-4-[2-(4-hydroxyphenyl)propan-2-yl]-6-iodophenol
CID 162345095
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
benzene-1,3,5-triol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 159326359
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;silver
CID 118588949
disodium bisphenol-A
CID 66941220
5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 163662964
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 168874066

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile?
The IUPAC name of 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile (CID 163378154) is 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile?
The canonical SMILES for 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile is COc1c(Cl)cc(C(C)(C)c2ccc(O)cc2)cc1C#N.
What is the InChIKey of 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile?
The InChIKey is GBDLCSDIQKONCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-17(2,12-4-6-14(20)7-5-12)13-8-11(10-19)16(21-3)15(18)9-13/h4-9,20H,1-3H3.
What are the key properties of 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile?
3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile has a molecular weight of 301.77 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 163378154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).