3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile

C16H15NO2 — CID 44574976

IUPAC3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile
SMILESCc1cc(CC(C#N)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C16H15NO2/c1-11-8-12(2-7-16(11)19)9-14(10-17)13-3-5-15(18)6-4-13/h2-8,14,18-19H,9H2,1H3
InChIKeyYIBNGSDHFFELKI-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.26
Rot. Bonds3

About 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile

3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile (PubChem CID 44574976) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile
PubChem CID44574976
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile
SMILESCc1cc(CC(C#N)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C16H15NO2/c1-11-8-12(2-7-16(11)19)9-14(10-17)13-3-5-15(18)6-4-13/h2-8,14,18-19H,9H2,1H3
InChIKeyYIBNGSDHFFELKI-UHFFFAOYSA-N
XLogP3.26
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile?
The IUPAC name of 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile (CID 44574976) is 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile.
What is the SMILES notation for 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile?
The canonical SMILES for 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile is Cc1cc(CC(C#N)c2ccc(O)cc2)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile?
The InChIKey is YIBNGSDHFFELKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-11-8-12(2-7-16(11)19)9-14(10-17)13-3-5-15(18)6-4-13/h2-8,14,18-19H,9H2,1H3.
What are the key properties of 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile?
3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile has a molecular weight of 253.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methylphenyl)-2-(4-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 44574976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).