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

C17H22F2O4 — CID 91702375

IUPAC4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2O4/c1-2-3-4-5-10-22-16(20)8-9-17(21)23-12-13-6-7-14(18)15(19)11-13/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyRDTBDPGNDVZDOL-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.91
Rot. Bonds10

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

4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate (PubChem CID 91702375) has the molecular formula C17H22F2O4 and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate.

Molecular Properties

Compound Name4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate
PubChem CID91702375
Molecular FormulaC17H22F2O4
Molecular Weight328.35 g/mol
Exact Mass328.15
IUPAC Name4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate
SMILESCCCCCCOC(=O)CCC(=O)OCc1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2O4/c1-2-3-4-5-10-22-16(20)8-9-17(21)23-12-13-6-7-14(18)15(19)11-13/h6-7,11H,2-5,8-10,12H2,1H3
InChIKeyRDTBDPGNDVZDOL-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.91
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-hexyl butanedioate?
The IUPAC name of 4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate (CID 91702375) is 4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate.
What is the SMILES notation for 4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate?
The canonical SMILES for 4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate is CCCCCCOC(=O)CCC(=O)OCc1ccc(F)c(F)c1.
What is the InChIKey of 4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate?
The InChIKey is RDTBDPGNDVZDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O4/c1-2-3-4-5-10-22-16(20)8-9-17(21)23-12-13-6-7-14(18)15(19)11-13/h6-7,11H,2-5,8-10,12H2,1H3.
What are the key properties of 4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate?
4-O-[(3,4-difluorophenyl)methyl] 1-O-hexyl butanedioate has a molecular weight of 328.35 g/mol, XLogP of 3.91, 10 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-hexyl butanedioate is sourced from PubChem (CID 91702375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).