[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate

C18H14Cl2F2O6 — CID 57043270

IUPAC[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate
SMILESCC(Oc1ccc(OC(=O)CCl)c(F)c1)Oc1ccc(OC(=O)CCl)c(F)c1
InChIInChI=1S/C18H14Cl2F2O6/c1-10(25-11-2-4-15(13(21)6-11)27-17(23)8-19)26-12-3-5-16(14(22)7-12)28-18(24)9-20/h2-7,10H,8-9H2,1H3
InChIKeyIXIXAMHEQCIWCZ-UHFFFAOYSA-N
MW435.21 g/mol
LogP4.06
Rot. Bonds8

About [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate

[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate (PubChem CID 57043270) has the molecular formula C18H14Cl2F2O6 and a molecular weight of 435.21 g/mol. Its IUPAC name is [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate.

Molecular Properties

Compound Name[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate
PubChem CID57043270
Molecular FormulaC18H14Cl2F2O6
Molecular Weight435.21 g/mol
Exact Mass434.01
IUPAC Name[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate
SMILESCC(Oc1ccc(OC(=O)CCl)c(F)c1)Oc1ccc(OC(=O)CCl)c(F)c1
InChIInChI=1S/C18H14Cl2F2O6/c1-10(25-11-2-4-15(13(21)6-11)27-17(23)8-19)26-12-3-5-16(14(22)7-12)28-18(24)9-20/h2-7,10H,8-9H2,1H3
InChIKeyIXIXAMHEQCIWCZ-UHFFFAOYSA-N
XLogP4.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.21
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-difluorophenyl) propanoate
CID 18525986
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate
CID 162676494
(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
ethyl N-[2-(4-butan-2-yloxy-2-fluorophenoxy)ethyl]carbamate
CID 19816524
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
CID 82489135
(4-bromo-2-fluorophenyl) 2-(2,4-dimethoxyphenyl)acetate
CID 55364110
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate
CID 20508793
2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
N-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 110788935

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate?
The IUPAC name of [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate (CID 57043270) is [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate.
What is the SMILES notation for [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate?
The canonical SMILES for [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate is CC(Oc1ccc(OC(=O)CCl)c(F)c1)Oc1ccc(OC(=O)CCl)c(F)c1.
What is the InChIKey of [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate?
The InChIKey is IXIXAMHEQCIWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2O6/c1-10(25-11-2-4-15(13(21)6-11)27-17(23)8-19)26-12-3-5-16(14(22)7-12)28-18(24)9-20/h2-7,10H,8-9H2,1H3.
What are the key properties of [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate?
[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate has a molecular weight of 435.21 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate is sourced from PubChem (CID 57043270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).