3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol

C16H15Cl2FO2 — CID 54335800

IUPAC3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol
SMILESOc1cc(Cl)c(OCCCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H15Cl2FO2/c17-14-9-13(20)10-15(18)16(14)21-8-2-1-3-11-4-6-12(19)7-5-11/h4-7,9-10,20H,1-3,8H2
InChIKeyTVJMLLYVTUZIEX-UHFFFAOYSA-N
MW329.20 g/mol
LogP5.24
Rot. Bonds6

About 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol

3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol (PubChem CID 54335800) has the molecular formula C16H15Cl2FO2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol
PubChem CID54335800
Molecular FormulaC16H15Cl2FO2
Molecular Weight329.20 g/mol
Exact Mass328.04
IUPAC Name3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol
SMILESOc1cc(Cl)c(OCCCCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H15Cl2FO2/c17-14-9-13(20)10-15(18)16(14)21-8-2-1-3-11-4-6-12(19)7-5-11/h4-7,9-10,20H,1-3,8H2
InChIKeyTVJMLLYVTUZIEX-UHFFFAOYSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.20
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol (CID 54335800) is 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol is Oc1cc(Cl)c(OCCCCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol?
The InChIKey is TVJMLLYVTUZIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FO2/c17-14-9-13(20)10-15(18)16(14)21-8-2-1-3-11-4-6-12(19)7-5-11/h4-7,9-10,20H,1-3,8H2.
What are the key properties of 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol?
3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol has a molecular weight of 329.20 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-(4-fluorophenyl)butoxy]phenol is sourced from PubChem (CID 54335800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).