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

C16H12ClFO4 — CID 7508664

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1F
InChIInChI=1S/C16H12ClFO4/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-16(19)13-3-1-2-4-14(13)18/h1-6H,7-9H2
InChIKeyFWJOHUBTEBGWNF-UHFFFAOYSA-N
MW322.72 g/mol
LogP3.70
Rot. Bonds3

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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate (PubChem CID 7508664) has the molecular formula C16H12ClFO4 and a molecular weight of 322.72 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
PubChem CID7508664
Molecular FormulaC16H12ClFO4
Molecular Weight322.72 g/mol
Exact Mass322.04
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
SMILESO=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1F
InChIInChI=1S/C16H12ClFO4/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-16(19)13-3-1-2-4-14(13)18/h1-6H,7-9H2
InChIKeyFWJOHUBTEBGWNF-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(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-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(tetrazol-1-yl)benzoate
CID 41238451
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate (CID 7508664) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate is O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccccc1F.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate?
The InChIKey is FWJOHUBTEBGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO4/c17-12-5-10-7-20-9-22-15(10)11(6-12)8-21-16(19)13-3-1-2-4-14(13)18/h1-6H,7-9H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate has a molecular weight of 322.72 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate is sourced from PubChem (CID 7508664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).