bis(2,4-dichlorophenyl) pentanedioate

C17H12Cl4O4 — CID 91739168

IUPACbis(2,4-dichlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl4O4/c18-10-4-6-14(12(20)8-10)24-16(22)2-1-3-17(23)25-15-7-5-11(19)9-13(15)21/h4-9H,1-3H2
InChIKeySAYPMZBAWMYDPY-UHFFFAOYSA-N
MW422.09 g/mol
LogP5.98
Rot. Bonds6

About bis(2,4-dichlorophenyl) pentanedioate

bis(2,4-dichlorophenyl) pentanedioate (PubChem CID 91739168) has the molecular formula C17H12Cl4O4 and a molecular weight of 422.09 g/mol. Its IUPAC name is bis(2,4-dichlorophenyl) pentanedioate.

Molecular Properties

Compound Namebis(2,4-dichlorophenyl) pentanedioate
PubChem CID91739168
Molecular FormulaC17H12Cl4O4
Molecular Weight422.09 g/mol
Exact Mass419.95
IUPAC Namebis(2,4-dichlorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl4O4/c18-10-4-6-14(12(20)8-10)24-16(22)2-1-3-17(23)25-15-7-5-11(19)9-13(15)21/h4-9H,1-3H2
InChIKeySAYPMZBAWMYDPY-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.09
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
(2,4-dichlorophenyl) pent-3-enoate
CID 174799390
[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate
CID 44576958
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
(2-tert-butylphenyl) 4-(2,4-dichlorophenoxy)butanoate
CID 19184255
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dichlorophenyl) pentanedioate?
The IUPAC name of bis(2,4-dichlorophenyl) pentanedioate (CID 91739168) is bis(2,4-dichlorophenyl) pentanedioate.
What is the SMILES notation for bis(2,4-dichlorophenyl) pentanedioate?
The canonical SMILES for bis(2,4-dichlorophenyl) pentanedioate is O=C(CCCC(=O)Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of bis(2,4-dichlorophenyl) pentanedioate?
The InChIKey is SAYPMZBAWMYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4O4/c18-10-4-6-14(12(20)8-10)24-16(22)2-1-3-17(23)25-15-7-5-11(19)9-13(15)21/h4-9H,1-3H2.
What are the key properties of bis(2,4-dichlorophenyl) pentanedioate?
bis(2,4-dichlorophenyl) pentanedioate has a molecular weight of 422.09 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dichlorophenyl) pentanedioate is sourced from PubChem (CID 91739168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).