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

C17H14ClFO5 — CID 7490898

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c(F)c1
InChIInChI=1S/C17H14ClFO5/c1-21-13-2-3-14(15(19)6-13)17(20)23-8-11-5-12(18)4-10-7-22-9-24-16(10)11/h2-6H,7-9H2,1H3
InChIKeyAXESFIOWBOBSDV-UHFFFAOYSA-N
MW352.75 g/mol
LogP3.71
Rot. Bonds4

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

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate (PubChem CID 7490898) 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-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
PubChem CID7490898
Molecular FormulaC17H14ClFO5
Molecular Weight352.75 g/mol
Exact Mass352.05
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c(F)c1
InChIInChI=1S/C17H14ClFO5/c1-21-13-2-3-14(15(19)6-13)17(20)23-8-11-5-12(18)4-10-7-22-9-24-16(10)11/h2-6H,7-9H2,1H3
InChIKeyAXESFIOWBOBSDV-UHFFFAOYSA-N
XLogP3.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(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
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
CID 55308827
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175499

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate (CID 7490898) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)c(F)c1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate?
The InChIKey is AXESFIOWBOBSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO5/c1-21-13-2-3-14(15(19)6-13)17(20)23-8-11-5-12(18)4-10-7-22-9-24-16(10)11/h2-6H,7-9H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate has a molecular weight of 352.75 g/mol, XLogP of 3.71, 4 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-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7490898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).