4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate

C27H42F2O4 — CID 91712941

IUPAC4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C27H42F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-26(30)18-19-27(31)33-22-23-21-24(28)16-17-25(23)29/h16-17,21H,2-15,18-20,22H2,1H3
InChIKeyFUTSQOLHJVLRAA-UHFFFAOYSA-N
MW468.63 g/mol
LogP7.81
Rot. Bonds20

About 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate

4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate (PubChem CID 91712941) has the molecular formula C27H42F2O4 and a molecular weight of 468.63 g/mol. Its IUPAC name is 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate.

Molecular Properties

Compound Name4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
PubChem CID91712941
Molecular FormulaC27H42F2O4
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C27H42F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-26(30)18-19-27(31)33-22-23-21-24(28)16-17-25(23)29/h16-17,21H,2-15,18-20,22H2,1H3
InChIKeyFUTSQOLHJVLRAA-UHFFFAOYSA-N
XLogP7.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 57.81
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

10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
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
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
1-O-butyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702626
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate?
The IUPAC name of 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate (CID 91712941) is 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate.
What is the SMILES notation for 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate?
The canonical SMILES for 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F.
What is the InChIKey of 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate?
The InChIKey is FUTSQOLHJVLRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-26(30)18-19-27(31)33-22-23-21-24(28)16-17-25(23)29/h16-17,21H,2-15,18-20,22H2,1H3.
What are the key properties of 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate?
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate has a molecular weight of 468.63 g/mol, XLogP of 7.81, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate is sourced from PubChem (CID 91712941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).