4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate

C28H45FO4 — CID 91711428

IUPAC4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1F
InChIInChI=1S/C28H45FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-32-27(30)20-21-28(31)33-24-22-25-18-15-16-19-26(25)29/h15-16,18-19H,2-14,17,20-24H2,1H3
InChIKeyQNBRQPROMFRAIE-UHFFFAOYSA-N
MW464.66 g/mol
LogP7.72
Rot. Bonds21

About 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate

4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate (PubChem CID 91711428) has the molecular formula C28H45FO4 and a molecular weight of 464.66 g/mol. Its IUPAC name is 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate.

Molecular Properties

Compound Name4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
PubChem CID91711428
Molecular FormulaC28H45FO4
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1F
InChIInChI=1S/C28H45FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-32-27(30)20-21-28(31)33-24-22-25-18-15-16-19-26(25)29/h15-16,18-19H,2-14,17,20-24H2,1H3
InChIKeyQNBRQPROMFRAIE-UHFFFAOYSA-N
XLogP7.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 57.72
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

1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
1-fluoro-2-(2-pentoxyethyl)benzene
CID 91695654
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate?
The IUPAC name of 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate (CID 91711428) is 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate.
What is the SMILES notation for 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate?
The canonical SMILES for 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCc1ccccc1F.
What is the InChIKey of 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate?
The InChIKey is QNBRQPROMFRAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45FO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-32-27(30)20-21-28(31)33-24-22-25-18-15-16-19-26(25)29/h15-16,18-19H,2-14,17,20-24H2,1H3.
What are the key properties of 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate?
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate has a molecular weight of 464.66 g/mol, XLogP of 7.72, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate is sourced from PubChem (CID 91711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).