[difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

C19H14Cl4F2O4 — CID 88691810

IUPAC[difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)(F)c1c(Cl)c(Cl)c2c(c1Cl)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl4F2O4/c1-8(2)11(9-3-5-10(20)6-4-9)18(26)29-19(24,25)12-13(21)15(23)17-16(14(12)22)27-7-28-17/h3-6,8,11H,7H2,1-2H3
InChIKeyVKWCTGWGQKYJSZ-UHFFFAOYSA-N
MW486.13 g/mol
LogP7.06
Rot. Bonds5

About [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

[difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 88691810) has the molecular formula C19H14Cl4F2O4 and a molecular weight of 486.13 g/mol. Its IUPAC name is [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID88691810
Molecular FormulaC19H14Cl4F2O4
Molecular Weight486.13 g/mol
Exact Mass483.96
IUPAC Name[difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(F)(F)c1c(Cl)c(Cl)c2c(c1Cl)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl4F2O4/c1-8(2)11(9-3-5-10(20)6-4-9)18(26)29-19(24,25)12-13(21)15(23)17-16(14(12)22)27-7-28-17/h3-6,8,11H,7H2,1-2H3
InChIKeyVKWCTGWGQKYJSZ-UHFFFAOYSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.13
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133273
1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene
CID 158152787
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133203
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 56612239
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
2-(4-chlorophenyl)-N,N,3-trimethylbutanamide
CID 60653268
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712

Frequently Asked Questions

What is the IUPAC name of [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 88691810) is [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OC(F)(F)c1c(Cl)c(Cl)c2c(c1Cl)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is VKWCTGWGQKYJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4F2O4/c1-8(2)11(9-3-5-10(20)6-4-9)18(26)29-19(24,25)12-13(21)15(23)17-16(14(12)22)27-7-28-17/h3-6,8,11H,7H2,1-2H3.
What are the key properties of [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 486.13 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-(4,6,7-trichloro-1,3-benzodioxol-5-yl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 88691810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).