[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate

C19H16Cl2F2O4 — CID 70471937

IUPAC[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)(F)c1cc2c(cc1Cl)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2F2O4/c1-10(2)17(11-3-5-12(20)6-4-11)18(24)27-19(22,23)13-7-15-16(8-14(13)21)26-9-25-15/h3-8,10,17H,9H2,1-2H3
InChIKeyIRHXIUZAXCGKQS-UHFFFAOYSA-N
MW417.24 g/mol
LogP5.75
Rot. Bonds5

About [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate

[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 70471937) has the molecular formula C19H16Cl2F2O4 and a molecular weight of 417.24 g/mol. Its IUPAC name is [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID70471937
Molecular FormulaC19H16Cl2F2O4
Molecular Weight417.24 g/mol
Exact Mass416.04
IUPAC Name[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)(F)c1cc2c(cc1Cl)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2F2O4/c1-10(2)17(11-3-5-12(20)6-4-11)18(24)27-19(22,23)13-7-15-16(8-14(13)21)26-9-25-15/h3-8,10,17H,9H2,1-2H3
InChIKeyIRHXIUZAXCGKQS-UHFFFAOYSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.24
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 70471937) is [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OC(F)(F)c1cc2c(cc1Cl)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is IRHXIUZAXCGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2O4/c1-10(2)17(11-3-5-12(20)6-4-11)18(24)27-19(22,23)13-7-15-16(8-14(13)21)26-9-25-15/h3-8,10,17H,9H2,1-2H3.
What are the key properties of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 417.24 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 70471937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).