5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate

C23H34ClFO4 — CID 91705818

IUPAC5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C23H34ClFO4/c1-2-3-4-5-6-7-8-9-10-11-18-28-21(26)16-13-17-22(27)29-23-19(24)14-12-15-20(23)25/h12,14-15H,2-11,13,16-18H2,1H3
InChIKeyPUSWTJSDCXPBQD-UHFFFAOYSA-N
MW428.97 g/mol
LogP7.02
Rot. Bonds16

About 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate

5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate (PubChem CID 91705818) has the molecular formula C23H34ClFO4 and a molecular weight of 428.97 g/mol. Its IUPAC name is 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
PubChem CID91705818
Molecular FormulaC23H34ClFO4
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C23H34ClFO4/c1-2-3-4-5-6-7-8-9-10-11-18-28-21(26)16-13-17-22(27)29-23-19(24)14-12-15-20(23)25/h12,14-15H,2-11,13,16-18H2,1H3
InChIKeyPUSWTJSDCXPBQD-UHFFFAOYSA-N
XLogP7.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
CID 91706713
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
1-O-hexyl 5-O-(2,3,5,6-tetrachlorophenyl) pentanedioate
CID 91705435
6-O-(2-chloro-6-fluorophenyl) 2-O-hexyl pyridine-2,6-dicarboxylate
CID 91704036

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate?
The IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate (CID 91705818) is 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate?
The canonical SMILES for 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)Oc1c(F)cccc1Cl.
What is the InChIKey of 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate?
The InChIKey is PUSWTJSDCXPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClFO4/c1-2-3-4-5-6-7-8-9-10-11-18-28-21(26)16-13-17-22(27)29-23-19(24)14-12-15-20(23)25/h12,14-15H,2-11,13,16-18H2,1H3.
What are the key properties of 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate?
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate has a molecular weight of 428.97 g/mol, XLogP of 7.02, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate is sourced from PubChem (CID 91705818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).