4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile

C22H23NO2 — CID 19036631

IUPAC4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile
SMILESN#Cc1ccc(CCCCC2CC(c3ccccc3)CC(=O)O2)cc1
InChIInChI=1S/C22H23NO2/c23-16-18-12-10-17(11-13-18)6-4-5-9-21-14-20(15-22(24)25-21)19-7-2-1-3-8-19/h1-3,7-8,10-13,20-21H,4-6,9,14-15H2
InChIKeyPWCKEBIADUSLDJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.76
Rot. Bonds6

About 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile

4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile (PubChem CID 19036631) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile
PubChem CID19036631
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile
SMILESN#Cc1ccc(CCCCC2CC(c3ccccc3)CC(=O)O2)cc1
InChIInChI=1S/C22H23NO2/c23-16-18-12-10-17(11-13-18)6-4-5-9-21-14-20(15-22(24)25-21)19-7-2-1-3-8-19/h1-3,7-8,10-13,20-21H,4-6,9,14-15H2
InChIKeyPWCKEBIADUSLDJ-UHFFFAOYSA-N
XLogP4.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
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 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile?
The IUPAC name of 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile (CID 19036631) is 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile.
What is the SMILES notation for 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile?
The canonical SMILES for 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile is N#Cc1ccc(CCCCC2CC(c3ccccc3)CC(=O)O2)cc1.
What is the InChIKey of 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile?
The InChIKey is PWCKEBIADUSLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c23-16-18-12-10-17(11-13-18)6-4-5-9-21-14-20(15-22(24)25-21)19-7-2-1-3-8-19/h1-3,7-8,10-13,20-21H,4-6,9,14-15H2.
What are the key properties of 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile?
4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile has a molecular weight of 333.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-oxo-4-phenyloxan-2-yl)butyl]benzonitrile is sourced from PubChem (CID 19036631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).