10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate

C22H32F2O4 — CID 91713092

IUPAC10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C22H32F2O4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(23)13-14-20(18)24/h13-14,16H,2-12,15,17H2,1H3
InChIKeyQTSCDVXJTUBEQP-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.86
Rot. Bonds15

About 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate

10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate (PubChem CID 91713092) has the molecular formula C22H32F2O4 and a molecular weight of 398.49 g/mol. Its IUPAC name is 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
PubChem CID91713092
Molecular FormulaC22H32F2O4
Molecular Weight398.49 g/mol
Exact Mass398.23
IUPAC Name10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C22H32F2O4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(23)13-14-20(18)24/h13-14,16H,2-12,15,17H2,1H3
InChIKeyQTSCDVXJTUBEQP-UHFFFAOYSA-N
XLogP5.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.86
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-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
CID 172679665
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate?
The IUPAC name of 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate (CID 91713092) is 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)OCc1cc(F)ccc1F.
What is the InChIKey of 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate?
The InChIKey is QTSCDVXJTUBEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(23)13-14-20(18)24/h13-14,16H,2-12,15,17H2,1H3.
What are the key properties of 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate?
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate has a molecular weight of 398.49 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate is sourced from PubChem (CID 91713092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).