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

C20H28ClFO5 — CID 91707985

IUPAC1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate
SMILESCOc1cc(F)ccc1OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C20H28ClFO5/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
InChIKeySPHATFVBNJENNK-UHFFFAOYSA-N
MW402.89 g/mol
LogP5.03
Rot. Bonds14

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

1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate (PubChem CID 91707985) has the molecular formula C20H28ClFO5 and a molecular weight of 402.89 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate
PubChem CID91707985
Molecular FormulaC20H28ClFO5
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate
SMILESCOc1cc(F)ccc1OC(=O)CCCC(=O)OCCCCCCCCCl
InChIInChI=1S/C20H28ClFO5/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
InChIKeySPHATFVBNJENNK-UHFFFAOYSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.03
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

5-O-(4-chloro-2-methoxyphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91708364
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
CID 91737783
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737004
(4-chloro-2-methoxyphenyl) 4-(4-chloro-2-methoxyphenoxy)butanoate
CID 14661643
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91707441

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate (CID 91707985) is 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate is COc1cc(F)ccc1OC(=O)CCCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate?
The InChIKey is SPHATFVBNJENNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFO5/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 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate?
1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate has a molecular weight of 402.89 g/mol, XLogP of 5.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate is sourced from PubChem (CID 91707985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).