3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate

C18H18ClFO3 — CID 21322518

IUPAC3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate
SMILESCC(=O)OCCC(C)c1ccc(Oc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H18ClFO3/c1-12(9-10-22-13(2)21)14-3-6-16(7-4-14)23-18-8-5-15(19)11-17(18)20/h3-8,11-12H,9-10H2,1-2H3
InChIKeyIOCZVPMLGJJTSQ-UHFFFAOYSA-N
MW336.79 g/mol
LogP5.33
Rot. Bonds6

About 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate

3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate (PubChem CID 21322518) has the molecular formula C18H18ClFO3 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate.

Molecular Properties

Compound Name3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate
PubChem CID21322518
Molecular FormulaC18H18ClFO3
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate
SMILESCC(=O)OCCC(C)c1ccc(Oc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H18ClFO3/c1-12(9-10-22-13(2)21)14-3-6-16(7-4-14)23-18-8-5-15(19)11-17(18)20/h3-8,11-12H,9-10H2,1-2H3
InChIKeyIOCZVPMLGJJTSQ-UHFFFAOYSA-N
XLogP5.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.79
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-phenylbutyl] acetate
CID 12598598
(1R)-1-[4-(4-butan-2-ylphenoxy)-3-fluorophenyl]ethanol
CID 107665857
1-[4-(4-chlorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285448
4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 107664887
3-[4-(2-fluorophenoxy)phenyl]butanoic acid
CID 82306805
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188
4-chloro-1-(4-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 142784638
1-[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 63533562
1-[4-(4-chloro-3-ethylphenoxy)-3-fluorophenyl]ethanamine
CID 43247772
[2-(4-butan-2-ylphenoxy)-4-chlorophenyl]methanol
CID 107665830
(1R)-1-[4-(3,4-dichlorophenoxy)-3-fluorophenyl]ethanamine
CID 55183896
3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
CID 160556906

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate?
The IUPAC name of 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate (CID 21322518) is 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate.
What is the SMILES notation for 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate?
The canonical SMILES for 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate is CC(=O)OCCC(C)c1ccc(Oc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate?
The InChIKey is IOCZVPMLGJJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO3/c1-12(9-10-22-13(2)21)14-3-6-16(7-4-14)23-18-8-5-15(19)11-17(18)20/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate?
3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate has a molecular weight of 336.79 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-2-fluorophenoxy)phenyl]butyl acetate is sourced from PubChem (CID 21322518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).