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

C18H24F2O4 — CID 91702373

IUPAC4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C18H24F2O4/c1-2-3-4-5-6-11-23-17(21)9-10-18(22)24-13-14-12-15(19)7-8-16(14)20/h7-8,12H,2-6,9-11,13H2,1H3
InChIKeyGEXJECBJEVCAKR-UHFFFAOYSA-N
MW342.38 g/mol
LogP4.30
Rot. Bonds11

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

4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate (PubChem CID 91702373) has the molecular formula C18H24F2O4 and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate.

Molecular Properties

Compound Name4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate
PubChem CID91702373
Molecular FormulaC18H24F2O4
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F
InChIInChI=1S/C18H24F2O4/c1-2-3-4-5-6-11-23-17(21)9-10-18(22)24-13-14-12-15(19)7-8-16(14)20/h7-8,12H,2-6,9-11,13H2,1H3
InChIKeyGEXJECBJEVCAKR-UHFFFAOYSA-N
XLogP4.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.30
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

Benzyl acetate
CID 8785
Benzyl butyrate
CID 7650
Benzyl tiglate
CID 250096
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
Benzyl methacrylate
CID 17236
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate?
The IUPAC name of 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate (CID 91702373) is 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate.
What is the SMILES notation for 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate?
The canonical SMILES for 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate is CCCCCCCOC(=O)CCC(=O)OCc1cc(F)ccc1F.
What is the InChIKey of 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate?
The InChIKey is GEXJECBJEVCAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O4/c1-2-3-4-5-6-11-23-17(21)9-10-18(22)24-13-14-12-15(19)7-8-16(14)20/h7-8,12H,2-6,9-11,13H2,1H3.
What are the key properties of 4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate?
4-O-[(2,5-difluorophenyl)methyl] 1-O-heptyl butanedioate has a molecular weight of 342.38 g/mol, XLogP of 4.30, 11 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-heptyl butanedioate is sourced from PubChem (CID 91702373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).