1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate

C16H20ClFO4 — CID 91718101

IUPAC1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H20ClFO4/c1-2-3-10-21-15(19)8-5-9-16(20)22-11-12-13(17)6-4-7-14(12)18/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyZJXNAIRQQHVCKU-UHFFFAOYSA-N
MW330.78 g/mol
LogP4.04
Rot. Bonds9

About 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate

1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate (PubChem CID 91718101) has the molecular formula C16H20ClFO4 and a molecular weight of 330.78 g/mol. Its IUPAC name is 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
PubChem CID91718101
Molecular FormulaC16H20ClFO4
Molecular Weight330.78 g/mol
Exact Mass330.10
IUPAC Name1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C16H20ClFO4/c1-2-3-10-21-15(19)8-5-9-16(20)22-11-12-13(17)6-4-7-14(12)18/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyZJXNAIRQQHVCKU-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.78
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
CID 91717995
5-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-undecyl pentanedioate
CID 91726971
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
(2,6-dichlorophenyl)methyl butanoate
CID 18398420
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91707128
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate (CID 91718101) is 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate is CCCCOC(=O)CCCC(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate?
The InChIKey is ZJXNAIRQQHVCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO4/c1-2-3-10-21-15(19)8-5-9-16(20)22-11-12-13(17)6-4-7-14(12)18/h4,6-7H,2-3,5,8-11H2,1H3.
What are the key properties of 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate?
1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate has a molecular weight of 330.78 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate is sourced from PubChem (CID 91718101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).