[3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate

C21H13Cl2FO4 — CID 91354840

IUPAC[3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)cc(Oc2ccc(C(=O)c3ccc(F)cc3)cc2Cl)c1
InChIInChI=1S/C21H13Cl2FO4/c1-12(25)27-17-9-15(22)10-18(11-17)28-20-7-4-14(8-19(20)23)21(26)13-2-5-16(24)6-3-13/h2-11H,1H3
InChIKeyLAYRADHWMAAOGL-UHFFFAOYSA-N
MW419.24 g/mol
LogP6.08
Rot. Bonds5

About [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate

[3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate (PubChem CID 91354840) has the molecular formula C21H13Cl2FO4 and a molecular weight of 419.24 g/mol. Its IUPAC name is [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate.

Molecular Properties

Compound Name[3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate
PubChem CID91354840
Molecular FormulaC21H13Cl2FO4
Molecular Weight419.24 g/mol
Exact Mass418.02
IUPAC Name[3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate
SMILESCC(=O)Oc1cc(Cl)cc(Oc2ccc(C(=O)c3ccc(F)cc3)cc2Cl)c1
InChIInChI=1S/C21H13Cl2FO4/c1-12(25)27-17-9-15(22)10-18(11-17)28-20-7-4-14(8-19(20)23)21(26)13-2-5-16(24)6-3-13/h2-11H,1H3
InChIKeyLAYRADHWMAAOGL-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.24
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
[4-[3-(4-chlorophenyl)-4-[4-(4-fluorobenzoyl)phenoxy]phenoxy]phenyl]-(4-fluorophenyl)methanone
CID 101215966
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
CID 107724901
[4-(4-fluorobenzoyl)phenyl] 2,5-dichlorobenzoate
CID 7934693
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
(4-chlorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 2757552
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970
(3-chloro-4-methoxyphenyl)-(5-fluoro-2-methylphenyl)methanone
CID 63048757

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate?
The IUPAC name of [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate (CID 91354840) is [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate.
What is the SMILES notation for [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate?
The canonical SMILES for [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate is CC(=O)Oc1cc(Cl)cc(Oc2ccc(C(=O)c3ccc(F)cc3)cc2Cl)c1.
What is the InChIKey of [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate?
The InChIKey is LAYRADHWMAAOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FO4/c1-12(25)27-17-9-15(22)10-18(11-17)28-20-7-4-14(8-19(20)23)21(26)13-2-5-16(24)6-3-13/h2-11H,1H3.
What are the key properties of [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate?
[3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate has a molecular weight of 419.24 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[2-chloro-4-(4-fluorobenzoyl)phenoxy]phenyl] acetate is sourced from PubChem (CID 91354840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).