2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile

C22H27NO2 — CID 164725449

IUPAC2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile
SMILESCCCCCc1cc(O)c(-c2c(C#N)cccc2C(C)C)c(OC)c1
InChIInChI=1S/C22H27NO2/c1-5-6-7-9-16-12-19(24)22(20(13-16)25-4)21-17(14-23)10-8-11-18(21)15(2)3/h8,10-13,15,24H,5-7,9H2,1-4H3
InChIKeyPSHWWWGQCYVSLI-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.80
Rot. Bonds7

About 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile

2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile (PubChem CID 164725449) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile
PubChem CID164725449
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile
SMILESCCCCCc1cc(O)c(-c2c(C#N)cccc2C(C)C)c(OC)c1
InChIInChI=1S/C22H27NO2/c1-5-6-7-9-16-12-19(24)22(20(13-16)25-4)21-17(14-23)10-8-11-18(21)15(2)3/h8,10-13,15,24H,5-7,9H2,1-4H3
InChIKeyPSHWWWGQCYVSLI-UHFFFAOYSA-N
XLogP5.80
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile?
The IUPAC name of 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile (CID 164725449) is 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile?
The canonical SMILES for 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile is CCCCCc1cc(O)c(-c2c(C#N)cccc2C(C)C)c(OC)c1.
What is the InChIKey of 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile?
The InChIKey is PSHWWWGQCYVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-5-6-7-9-16-12-19(24)22(20(13-16)25-4)21-17(14-23)10-8-11-18(21)15(2)3/h8,10-13,15,24H,5-7,9H2,1-4H3.
What are the key properties of 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile?
2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile has a molecular weight of 337.46 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile is sourced from PubChem (CID 164725449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).