2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate

C18H12Cl2FNO5 — CID 165341063

IUPAC2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate
SMILESO=C(COc1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl)OCCCl
InChIInChI=1S/C18H12Cl2FNO5/c19-5-6-26-16(23)9-27-15-8-14(13(21)7-12(15)20)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,5-6,9H2
InChIKeyBJHCIJQQGIKQPA-UHFFFAOYSA-N
MW412.20 g/mol
LogP3.44
Rot. Bonds6

About 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate

2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate (PubChem CID 165341063) has the molecular formula C18H12Cl2FNO5 and a molecular weight of 412.20 g/mol. Its IUPAC name is 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

Compound Name2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate
PubChem CID165341063
Molecular FormulaC18H12Cl2FNO5
Molecular Weight412.20 g/mol
Exact Mass411.01
IUPAC Name2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate
SMILESO=C(COc1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl)OCCCl
InChIInChI=1S/C18H12Cl2FNO5/c19-5-6-26-16(23)9-27-15-8-14(13(21)7-12(15)20)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,5-6,9H2
InChIKeyBJHCIJQQGIKQPA-UHFFFAOYSA-N
XLogP3.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 100933024
ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
CID 139226417
2-chloro-3-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenyl]propanoyl chloride
CID 22623295
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenylphenoxy)acetate
CID 8920001
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70138251
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398
methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate
CID 175547623
2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]isoindole-1,3-dione
CID 1217719
5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70136438
2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70135414
(2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70134267

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate?
The IUPAC name of 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate (CID 165341063) is 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate.
What is the SMILES notation for 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate?
The canonical SMILES for 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate is O=C(COc1cc(N2C(=O)c3ccccc3C2=O)c(F)cc1Cl)OCCCl.
What is the InChIKey of 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate?
The InChIKey is BJHCIJQQGIKQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FNO5/c19-5-6-26-16(23)9-27-15-8-14(13(21)7-12(15)20)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,5-6,9H2.
What are the key properties of 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate?
2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 412.20 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 165341063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).