5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate

C22H19FO4 — CID 91717214

IUPAC5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1cccc(F)c1)OCc1ccc2ccccc2c1
InChIInChI=1S/C22H19FO4/c23-19-7-3-8-20(14-19)27-22(25)10-4-9-21(24)26-15-16-11-12-17-5-1-2-6-18(17)13-16/h1-3,5-8,11-14H,4,9-10,15H2
InChIKeyLYXSNYGHZGLCPB-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.80
Rot. Bonds7

About 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate

5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate (PubChem CID 91717214) has the molecular formula C22H19FO4 and a molecular weight of 366.39 g/mol. Its IUPAC name is 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
PubChem CID91717214
Molecular FormulaC22H19FO4
Molecular Weight366.39 g/mol
Exact Mass366.13
IUPAC Name5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1cccc(F)c1)OCc1ccc2ccccc2c1
InChIInChI=1S/C22H19FO4/c23-19-7-3-8-20(14-19)27-22(25)10-4-9-21(24)26-15-16-11-12-17-5-1-2-6-18(17)13-16/h1-3,5-8,11-14H,4,9-10,15H2
InChIKeyLYXSNYGHZGLCPB-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.80
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

1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91717224
bis(3-fluorophenyl) hexanedioate
CID 91704929
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
(3-fluorophenyl) 6-chlorohexanoate
CID 91714533
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91734051
naphthalen-2-ylmethyl 11-pyridin-1-ium-1-ylundecanoate;bromide;hydrate
CID 139185470
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-O-(3-chlorophenyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718930
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The IUPAC name of 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate (CID 91717214) is 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate.
What is the SMILES notation for 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The canonical SMILES for 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate is O=C(CCCC(=O)Oc1cccc(F)c1)OCc1ccc2ccccc2c1.
What is the InChIKey of 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The InChIKey is LYXSNYGHZGLCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO4/c23-19-7-3-8-20(14-19)27-22(25)10-4-9-21(24)26-15-16-11-12-17-5-1-2-6-18(17)13-16/h1-3,5-8,11-14H,4,9-10,15H2.
What are the key properties of 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate?
5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate has a molecular weight of 366.39 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91717214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).