[5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate

C26H18F2O4 — CID 89118062

IUPAC[5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(-c2ccccc2F)ccc2c(OC(C)=O)c(-c3ccccc3F)ccc12
InChIInChI=1S/C26H18F2O4/c1-15(29)31-25-19(17-7-3-5-9-23(17)27)11-14-22-21(25)13-12-20(26(22)32-16(2)30)18-8-4-6-10-24(18)28/h3-14H,1-2H3
InChIKeyJJDNXTOXUVEEMG-UHFFFAOYSA-N
MW432.42 g/mol
LogP6.30
Rot. Bonds4

About [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate

[5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate (PubChem CID 89118062) has the molecular formula C26H18F2O4 and a molecular weight of 432.42 g/mol. Its IUPAC name is [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate
PubChem CID89118062
Molecular FormulaC26H18F2O4
Molecular Weight432.42 g/mol
Exact Mass432.12
IUPAC Name[5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(-c2ccccc2F)ccc2c(OC(C)=O)c(-c3ccccc3F)ccc12
InChIInChI=1S/C26H18F2O4/c1-15(29)31-25-19(17-7-3-5-9-23(17)27)11-14-22-21(25)13-12-20(26(22)32-16(2)30)18-8-4-6-10-24(18)28/h3-14H,1-2H3
InChIKeyJJDNXTOXUVEEMG-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate?
The IUPAC name of [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate (CID 89118062) is [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate.
What is the SMILES notation for [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate?
The canonical SMILES for [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate is CC(=O)Oc1c(-c2ccccc2F)ccc2c(OC(C)=O)c(-c3ccccc3F)ccc12.
What is the InChIKey of [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate?
The InChIKey is JJDNXTOXUVEEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2O4/c1-15(29)31-25-19(17-7-3-5-9-23(17)27)11-14-22-21(25)13-12-20(26(22)32-16(2)30)18-8-4-6-10-24(18)28/h3-14H,1-2H3.
What are the key properties of [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate?
[5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate has a molecular weight of 432.42 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-2,6-bis(2-fluorophenyl)naphthalen-1-yl] acetate is sourced from PubChem (CID 89118062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).