1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate

C17H23FO4 — CID 91709017

IUPAC1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
SMILESCCCCC(C)OC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C17H23FO4/c1-3-4-8-13(2)21-16(19)11-7-12-17(20)22-15-10-6-5-9-14(15)18/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyGNADZUNLGJEUGZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.02
Rot. Bonds9

About 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate

1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate (PubChem CID 91709017) has the molecular formula C17H23FO4 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
PubChem CID91709017
Molecular FormulaC17H23FO4
Molecular Weight310.36 g/mol
Exact Mass310.16
IUPAC Name1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
SMILESCCCCC(C)OC(=O)CCCC(=O)Oc1ccccc1F
InChIInChI=1S/C17H23FO4/c1-3-4-8-13(2)21-16(19)11-7-12-17(20)22-15-10-6-5-9-14(15)18/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyGNADZUNLGJEUGZ-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-heptan-2-yl 1-O-(2-methylphenyl) pentanedioate
CID 91707193
5-O-(2-fluorophenyl) 1-O-(2-methylpentyl) pentanedioate
CID 91709010
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
CID 91732015
bis(2-fluorophenyl) hexanedioate
CID 91704928
1-O-(2-chlorophenyl) 4-O-heptan-2-yl butanedioate
CID 91713171
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
1-O-(2,3-dichlorophenyl) 4-O-hexan-2-yl butanedioate
CID 91702718
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate?
The IUPAC name of 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate (CID 91709017) is 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate?
The canonical SMILES for 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate is CCCCC(C)OC(=O)CCCC(=O)Oc1ccccc1F.
What is the InChIKey of 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate?
The InChIKey is GNADZUNLGJEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-3-4-8-13(2)21-16(19)11-7-12-17(20)22-15-10-6-5-9-14(15)18/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate?
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate has a molecular weight of 310.36 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate is sourced from PubChem (CID 91709017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).