1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

C16H21FO4 — CID 91704405

IUPAC1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyGXBKJFFNTMVWCL-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.24
Rot. Bonds8

About 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (PubChem CID 91704405) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
PubChem CID91704405
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyGXBKJFFNTMVWCL-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719011
2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
CID 167520753
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate
CID 102062750
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
CID 91707964
(2-fluorophenyl)methyl 3,3-dimethylbutanoate
CID 78760332
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91709143
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (CID 91704405) is 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is CC(C)COC(=O)CCCC(=O)OCc1ccccc1F.
What is the InChIKey of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The InChIKey is GXBKJFFNTMVWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-12(2)10-20-15(18)8-5-9-16(19)21-11-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate has a molecular weight of 296.34 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91704405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).