1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene

C21H18ClFO — CID 22225851

IUPAC1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene
SMILESFc1ccc(C(CCCl)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18ClFO/c22-15-14-21(18-6-10-19(23)11-7-18)24-20-12-8-17(9-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2
InChIKeyLOVOXHLQHJGQSZ-UHFFFAOYSA-N
MW340.83 g/mol
LogP6.24
Rot. Bonds6

About 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene

1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene (PubChem CID 22225851) has the molecular formula C21H18ClFO and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene.

Molecular Properties

Compound Name1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene
PubChem CID22225851
Molecular FormulaC21H18ClFO
Molecular Weight340.83 g/mol
Exact Mass340.10
IUPAC Name1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene
SMILESFc1ccc(C(CCCl)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H18ClFO/c22-15-14-21(18-6-10-19(23)11-7-18)24-20-12-8-17(9-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2
InChIKeyLOVOXHLQHJGQSZ-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.83
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene?
The IUPAC name of 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene (CID 22225851) is 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene.
What is the SMILES notation for 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene?
The canonical SMILES for 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene is Fc1ccc(C(CCCl)Oc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene?
The InChIKey is LOVOXHLQHJGQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFO/c22-15-14-21(18-6-10-19(23)11-7-18)24-20-12-8-17(9-13-20)16-4-2-1-3-5-16/h1-13,21H,14-15H2.
What are the key properties of 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene?
1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene has a molecular weight of 340.83 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene is sourced from PubChem (CID 22225851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).