4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate

C16H20F2O4 — CID 91702374

IUPAC4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2O4/c1-2-3-4-9-21-15(19)7-8-16(20)22-11-12-5-6-13(17)14(18)10-12/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyJQFKHHSAHPYXPA-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.52
Rot. Bonds9

About 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate

4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate (PubChem CID 91702374) has the molecular formula C16H20F2O4 and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate.

Molecular Properties

Compound Name4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate
PubChem CID91702374
Molecular FormulaC16H20F2O4
Molecular Weight314.33 g/mol
Exact Mass314.13
IUPAC Name4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate
SMILESCCCCCOC(=O)CCC(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C16H20F2O4/c1-2-3-4-9-21-15(19)7-8-16(20)22-11-12-5-6-13(17)14(18)10-12/h5-6,10H,2-4,7-9,11H2,1H3
InChIKeyJQFKHHSAHPYXPA-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.52
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-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate?
The IUPAC name of 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate (CID 91702374) is 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate.
What is the SMILES notation for 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate?
The canonical SMILES for 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate is CCCCCOC(=O)CCC(=O)OCc1ccc(F)c(F)c1.
What is the InChIKey of 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate?
The InChIKey is JQFKHHSAHPYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O4/c1-2-3-4-9-21-15(19)7-8-16(20)22-11-12-5-6-13(17)14(18)10-12/h5-6,10H,2-4,7-9,11H2,1H3.
What are the key properties of 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate?
4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate has a molecular weight of 314.33 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3,4-difluorophenyl)methyl] 1-O-pentyl butanedioate is sourced from PubChem (CID 91702374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).