1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate

C18H24ClFO4 — CID 91702085

IUPAC1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1F)OCCCCCCCCCl
InChIInChI=1S/C18H24ClFO4/c19-13-7-3-1-2-4-8-14-23-17(21)11-12-18(22)24-16-10-6-5-9-15(16)20/h5-6,9-10H,1-4,7-8,11-14H2
InChIKeyAGWDWHGYJZQRHF-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.63
Rot. Bonds12

About 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate

1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate (PubChem CID 91702085) has the molecular formula C18H24ClFO4 and a molecular weight of 358.84 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
PubChem CID91702085
Molecular FormulaC18H24ClFO4
Molecular Weight358.84 g/mol
Exact Mass358.13
IUPAC Name1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
SMILESO=C(CCC(=O)Oc1ccccc1F)OCCCCCCCCCl
InChIInChI=1S/C18H24ClFO4/c19-13-7-3-1-2-4-8-14-23-17(21)11-12-18(22)24-16-10-6-5-9-15(16)20/h5-6,9-10H,1-4,7-8,11-14H2
InChIKeyAGWDWHGYJZQRHF-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
bis(2-fluorophenyl) hexanedioate
CID 91704928
1-O-(8-chlorooctyl) 5-O-(4-fluoro-2-methoxyphenyl) pentanedioate
CID 91707985
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
CID 91698114
bis(4-chlorobutyl) butanedioate
CID 87755662
1-O-(2-cyclohexylethyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91704754
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate (CID 91702085) is 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate is O=C(CCC(=O)Oc1ccccc1F)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate?
The InChIKey is AGWDWHGYJZQRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFO4/c19-13-7-3-1-2-4-8-14-23-17(21)11-12-18(22)24-16-10-6-5-9-15(16)20/h5-6,9-10H,1-4,7-8,11-14H2.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate?
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate has a molecular weight of 358.84 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate is sourced from PubChem (CID 91702085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).