5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate

C20H28Cl2O5 — CID 91708364

IUPAC5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate
SMILESCOc1cc(Cl)ccc1OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C20H28Cl2O5/c1-25-18-15-16(22)11-12-17(18)27-20(24)10-8-9-19(23)26-14-7-5-3-2-4-6-13-21/h11-12,15H,2-10,13-14H2,1H3
InChIKeyZWKWDSSOOMCJLM-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.55
Rot. Bonds14

About 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate

5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate (PubChem CID 91708364) has the molecular formula C20H28Cl2O5 and a molecular weight of 419.35 g/mol. Its IUPAC name is 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate
PubChem CID91708364
Molecular FormulaC20H28Cl2O5
Molecular Weight419.35 g/mol
Exact Mass418.13
IUPAC Name5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate
SMILESCOc1cc(Cl)ccc1OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C20H28Cl2O5/c1-25-18-15-16(22)11-12-17(18)27-20(24)10-8-9-19(23)26-14-7-5-3-2-4-6-13-21/h11-12,15H,2-10,13-14H2,1H3
InChIKeyZWKWDSSOOMCJLM-UHFFFAOYSA-N
XLogP5.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate
CID 91707985
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
nonyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722643
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
pentyl 5-(5-chloro-2-methoxyanilino)-5-oxopentanoate
CID 91722639
1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate?
The IUPAC name of 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate (CID 91708364) is 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate.
What is the SMILES notation for 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate?
The canonical SMILES for 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate is COc1cc(Cl)ccc1OC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate?
The InChIKey is ZWKWDSSOOMCJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O5/c1-25-18-15-16(22)11-12-17(18)27-20(24)10-8-9-19(23)26-14-7-5-3-2-4-6-13-21/h11-12,15H,2-10,13-14H2,1H3.
What are the key properties of 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate?
5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate has a molecular weight of 419.35 g/mol, XLogP of 5.55, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate is sourced from PubChem (CID 91708364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).