1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene

C22H20ClFO — CID 23391142

IUPAC1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(Cl)cc3)cc2)cc1F
InChIInChI=1S/C22H20ClFO/c1-2-3-14-25-22-13-10-19(15-21(22)24)18-6-4-16(5-7-18)17-8-11-20(23)12-9-17/h4-13,15H,2-3,14H2,1H3
InChIKeySHGWAPJNTVQQPL-UHFFFAOYSA-N
MW354.85 g/mol
LogP6.99
Rot. Bonds6

About 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene

1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene (PubChem CID 23391142) has the molecular formula C22H20ClFO and a molecular weight of 354.85 g/mol. Its IUPAC name is 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene
PubChem CID23391142
Molecular FormulaC22H20ClFO
Molecular Weight354.85 g/mol
Exact Mass354.12
IUPAC Name1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(Cl)cc3)cc2)cc1F
InChIInChI=1S/C22H20ClFO/c1-2-3-14-25-22-13-10-19(15-21(22)24)18-6-4-16(5-7-18)17-8-11-20(23)12-9-17/h4-13,15H,2-3,14H2,1H3
InChIKeySHGWAPJNTVQQPL-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.85
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene?
The IUPAC name of 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene (CID 23391142) is 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene is CCCCOc1ccc(-c2ccc(-c3ccc(Cl)cc3)cc2)cc1F.
What is the InChIKey of 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene?
The InChIKey is SHGWAPJNTVQQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO/c1-2-3-14-25-22-13-10-19(15-21(22)24)18-6-4-16(5-7-18)17-8-11-20(23)12-9-17/h4-13,15H,2-3,14H2,1H3.
What are the key properties of 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene?
1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene has a molecular weight of 354.85 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-(4-chlorophenyl)phenyl]-2-fluorobenzene is sourced from PubChem (CID 23391142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).