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

C16H21FO4 — CID 91711418

IUPAC1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-2-3-11-20-15(18)8-9-16(19)21-12-10-13-6-4-5-7-14(13)17/h4-7H,2-3,8-12H2,1H3
InChIKeyMFINDBARUZWLOL-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.03
Rot. Bonds9

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

1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate (PubChem CID 91711418) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
PubChem CID91711418
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-2-3-11-20-15(18)8-9-16(19)21-12-10-13-6-4-5-7-14(13)17/h4-7H,2-3,8-12H2,1H3
InChIKeyMFINDBARUZWLOL-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.03
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

4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
butyl 3-[2-(methoxymethyl)phenyl]propanoate
CID 101190303
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
1-fluoro-2-(2-pentoxyethyl)benzene
CID 91695654
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate?
The IUPAC name of 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate (CID 91711418) is 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate?
The canonical SMILES for 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate is CCCCOC(=O)CCC(=O)OCCc1ccccc1F.
What is the InChIKey of 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate?
The InChIKey is MFINDBARUZWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-2-3-11-20-15(18)8-9-16(19)21-12-10-13-6-4-5-7-14(13)17/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate?
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate has a molecular weight of 296.34 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate is sourced from PubChem (CID 91711418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).