(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate

C19H18FNO5 — CID 18100030

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1
InChIInChI=1S/C19H18FNO5/c1-12(22)21-8-13-2-4-14(5-3-13)19(23)25-10-16-7-17(20)6-15-9-24-11-26-18(15)16/h2-7H,8-11H2,1H3,(H,21,22)
InChIKeyFQUQSOUEJFRZPZ-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.69
Rot. Bonds5

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate (PubChem CID 18100030) has the molecular formula C19H18FNO5 and a molecular weight of 359.35 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
PubChem CID18100030
Molecular FormulaC19H18FNO5
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1
InChIInChI=1S/C19H18FNO5/c1-12(22)21-8-13-2-4-14(5-3-13)19(23)25-10-16-7-17(20)6-15-9-24-11-26-18(15)16/h2-7H,8-11H2,1H3,(H,21,22)
InChIKeyFQUQSOUEJFRZPZ-UHFFFAOYSA-N
XLogP2.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(2-oxopiperidin-1-yl)benzoate
CID 9476010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(2-fluorophenyl)methyl 4-(acetamidomethyl)benzoate
CID 32887884
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-amino-3-methylbenzoate
CID 18169718
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 27014535
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985876
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 119131007
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18099883

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate (CID 18100030) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate?
The InChIKey is FQUQSOUEJFRZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5/c1-12(22)21-8-13-2-4-14(5-3-13)19(23)25-10-16-7-17(20)6-15-9-24-11-26-18(15)16/h2-7H,8-11H2,1H3,(H,21,22).
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate has a molecular weight of 359.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18100030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).