4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate

C20H28ClFO4 — CID 91717995

IUPAC4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H28ClFO4/c1-2-3-4-5-6-7-8-14-25-19(23)12-13-20(24)26-15-16-17(21)10-9-11-18(16)22/h9-11H,2-8,12-15H2,1H3
InChIKeyQQQTWQMGIGQCKT-UHFFFAOYSA-N
MW386.89 g/mol
LogP5.60
Rot. Bonds13

About 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate

4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate (PubChem CID 91717995) has the molecular formula C20H28ClFO4 and a molecular weight of 386.89 g/mol. Its IUPAC name is 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
PubChem CID91717995
Molecular FormulaC20H28ClFO4
Molecular Weight386.89 g/mol
Exact Mass386.17
IUPAC Name4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate
SMILESCCCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C20H28ClFO4/c1-2-3-4-5-6-7-8-14-25-19(23)12-13-20(24)26-15-16-17(21)10-9-11-18(16)22/h9-11H,2-8,12-15H2,1H3
InChIKeyQQQTWQMGIGQCKT-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-butyl 5-O-[(2-chloro-6-fluorophenyl)methyl] pentanedioate
CID 91718101
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
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
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
(2,6-dichlorophenyl)methyl butanoate
CID 18398420
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate?
The IUPAC name of 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate (CID 91717995) is 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate is CCCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1Cl.
What is the InChIKey of 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate?
The InChIKey is QQQTWQMGIGQCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFO4/c1-2-3-4-5-6-7-8-14-25-19(23)12-13-20(24)26-15-16-17(21)10-9-11-18(16)22/h9-11H,2-8,12-15H2,1H3.
What are the key properties of 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate?
4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate has a molecular weight of 386.89 g/mol, XLogP of 5.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-nonyl butanedioate is sourced from PubChem (CID 91717995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).