[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate

C19H16Cl4O4 — CID 88685334

IUPAC[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate
SMILESCC(C)(CCC(=O)Cl)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl4O4/c1-19(2,8-7-17(23)24)18(25)27-16-10-12(21)4-6-15(16)26-14-5-3-11(20)9-13(14)22/h3-6,9-10H,7-8H2,1-2H3
InChIKeyCXIFUXZMHOFILZ-UHFFFAOYSA-N
MW450.15 g/mol
LogP6.92
Rot. Bonds7

About [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate

[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate (PubChem CID 88685334) has the molecular formula C19H16Cl4O4 and a molecular weight of 450.15 g/mol. Its IUPAC name is [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate
PubChem CID88685334
Molecular FormulaC19H16Cl4O4
Molecular Weight450.15 g/mol
Exact Mass447.98
IUPAC Name[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate
SMILESCC(C)(CCC(=O)Cl)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl4O4/c1-19(2,8-7-17(23)24)18(25)27-16-10-12(21)4-6-15(16)26-14-5-3-11(20)9-13(14)22/h3-6,9-10H,7-8H2,1-2H3
InChIKeyCXIFUXZMHOFILZ-UHFFFAOYSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 4-amino-4-oxobutanoate
CID 44576958
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
2-[5-chloro-2-(2,4-dichlorophenoxy)phenyl]acetic acid
CID 13409359
2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]ethanol
CID 172641394
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
1-[3-chloro-4-(2,5-dichlorophenoxy)phenyl]ethanone
CID 63533407

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate?
The IUPAC name of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate (CID 88685334) is [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate.
What is the SMILES notation for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate?
The canonical SMILES for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate is CC(C)(CCC(=O)Cl)C(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate?
The InChIKey is CXIFUXZMHOFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4O4/c1-19(2,8-7-17(23)24)18(25)27-16-10-12(21)4-6-15(16)26-14-5-3-11(20)9-13(14)22/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate?
[5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate has a molecular weight of 450.15 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2,4-dichlorophenoxy)phenyl] 5-chloro-2,2-dimethyl-5-oxopentanoate is sourced from PubChem (CID 88685334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).