(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate

C17H14ClFO5 — CID 7842229

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
SMILESO=C(COc1ccccc1F)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H14ClFO5/c18-13-5-11-7-21-10-24-17(11)12(6-13)8-23-16(20)9-22-15-4-2-1-3-14(15)19/h1-6H,7-10H2
InChIKeyKDLQQLVIEBGWKY-UHFFFAOYSA-N
MW352.75 g/mol
LogP3.47
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate (PubChem CID 7842229) has the molecular formula C17H14ClFO5 and a molecular weight of 352.75 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
PubChem CID7842229
Molecular FormulaC17H14ClFO5
Molecular Weight352.75 g/mol
Exact Mass352.05
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
SMILESO=C(COc1ccccc1F)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C17H14ClFO5/c18-13-5-11-7-21-10-24-17(11)12(6-13)8-23-16(20)9-22-15-4-2-1-3-14(15)19/h1-6H,7-10H2
InChIKeyKDLQQLVIEBGWKY-UHFFFAOYSA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,5-dimethylphenoxy)acetate
CID 8918336
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967594
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807784
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276494
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate
CID 7805434

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate (CID 7842229) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate is O=C(COc1ccccc1F)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate?
The InChIKey is KDLQQLVIEBGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO5/c18-13-5-11-7-21-10-24-17(11)12(6-13)8-23-16(20)9-22-15-4-2-1-3-14(15)19/h1-6H,7-10H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate has a molecular weight of 352.75 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 7842229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).