4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile

C20H21NO4 — CID 11348362

IUPAC4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
SMILESCC(=O)c1ccc(OCCCCOc2ccc(C#N)cc2)c(C)c1O
InChIInChI=1S/C20H21NO4/c1-14-19(10-9-18(15(2)22)20(14)23)25-12-4-3-11-24-17-7-5-16(13-21)6-8-17/h5-10,23H,3-4,11-12H2,1-2H3
InChIKeyDEZVSBHNTQYSLD-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.01
Rot. Bonds8

About 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile

4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile (PubChem CID 11348362) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
PubChem CID11348362
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
SMILESCC(=O)c1ccc(OCCCCOc2ccc(C#N)cc2)c(C)c1O
InChIInChI=1S/C20H21NO4/c1-14-19(10-9-18(15(2)22)20(14)23)25-12-4-3-11-24-17-7-5-16(13-21)6-8-17/h5-10,23H,3-4,11-12H2,1-2H3
InChIKeyDEZVSBHNTQYSLD-UHFFFAOYSA-N
XLogP4.01
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile 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-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
(E)-3-[3-[3-(4-acetyl-3-hydroxy-2-methylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019326
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid
CID 19381512
[4-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]phenyl] formate
CID 126551848
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
1-[2-hydroxy-3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone;hydrochloride
CID 16736967
4-acetyl-3-but-3-ynoxybenzonitrile
CID 106795028
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile?
The IUPAC name of 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile (CID 11348362) is 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile.
What is the SMILES notation for 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile?
The canonical SMILES for 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile is CC(=O)c1ccc(OCCCCOc2ccc(C#N)cc2)c(C)c1O.
What is the InChIKey of 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile?
The InChIKey is DEZVSBHNTQYSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-19(10-9-18(15(2)22)20(14)23)25-12-4-3-11-24-17-7-5-16(13-21)6-8-17/h5-10,23H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile?
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile has a molecular weight of 339.39 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile is sourced from PubChem (CID 11348362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).