5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate

C17H18F4O4 — CID 91695130

IUPAC5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H18F4O4/c1-11(2)9-10-24-14(22)7-4-8-15(23)25-13-6-3-5-12(16(13)18)17(19,20)21/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyINXMIJHHWQNFBG-UHFFFAOYSA-N
MW362.32 g/mol
LogP4.43
Rot. Bonds7

About 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91695130) has the molecular formula C17H18F4O4 and a molecular weight of 362.32 g/mol. Its IUPAC name is 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91695130
Molecular FormulaC17H18F4O4
Molecular Weight362.32 g/mol
Exact Mass362.11
IUPAC Name5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)Oc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H18F4O4/c1-11(2)9-10-24-14(22)7-4-8-15(23)25-13-6-3-5-12(16(13)18)17(19,20)21/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyINXMIJHHWQNFBG-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91695130) is 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)Oc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is INXMIJHHWQNFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4O4/c1-11(2)9-10-24-14(22)7-4-8-15(23)25-13-6-3-5-12(16(13)18)17(19,20)21/h3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 362.32 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91695130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).