[1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

C19H17ClF2O4 — CID 70473298

IUPAC[1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)(F)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2O4/c1-11(2)17(12-3-6-14(20)7-4-12)18(23)26-19(21,22)13-5-8-15-16(9-13)25-10-24-15/h3-9,11,17H,10H2,1-2H3
InChIKeyBGPQIPZRRRHMBO-UHFFFAOYSA-N
MW382.79 g/mol
LogP5.10
Rot. Bonds5

About [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

[1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 70473298) has the molecular formula C19H17ClF2O4 and a molecular weight of 382.79 g/mol. Its IUPAC name is [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID70473298
Molecular FormulaC19H17ClF2O4
Molecular Weight382.79 g/mol
Exact Mass382.08
IUPAC Name[1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)(F)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2O4/c1-11(2)17(12-3-6-14(20)7-4-12)18(23)26-19(21,22)13-5-8-15-16(9-13)25-10-24-15/h3-9,11,17H,10H2,1-2H3
InChIKeyBGPQIPZRRRHMBO-UHFFFAOYSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.79
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 70473298) is [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OC(F)(F)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is BGPQIPZRRRHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2O4/c1-11(2)17(12-3-6-14(20)7-4-12)18(23)26-19(21,22)13-5-8-15-16(9-13)25-10-24-15/h3-9,11,17H,10H2,1-2H3.
What are the key properties of [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 382.79 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzodioxol-5-yl(difluoro)methyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 70473298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).