[2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate

C17H9BrF2O3 — CID 70314444

IUPAC[2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C(Br)=C2c1cc(F)cc(F)c1
InChIInChI=1S/C17H9BrF2O3/c1-8(21)23-12-2-3-13-14(7-12)17(22)16(18)15(13)9-4-10(19)6-11(20)5-9/h2-7H,1H3
InChIKeyPRUSBJXYVWMBIZ-UHFFFAOYSA-N
MW379.16 g/mol
LogP4.24
Rot. Bonds2

About [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate

[2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate (PubChem CID 70314444) has the molecular formula C17H9BrF2O3 and a molecular weight of 379.16 g/mol. Its IUPAC name is [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate.

Molecular Properties

Compound Name[2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate
PubChem CID70314444
Molecular FormulaC17H9BrF2O3
Molecular Weight379.16 g/mol
Exact Mass377.97
IUPAC Name[2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)C(Br)=C2c1cc(F)cc(F)c1
InChIInChI=1S/C17H9BrF2O3/c1-8(21)23-12-2-3-13-14(7-12)17(22)16(18)15(13)9-4-10(19)6-11(20)5-9/h2-7H,1H3
InChIKeyPRUSBJXYVWMBIZ-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate?
The IUPAC name of [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate (CID 70314444) is [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate.
What is the SMILES notation for [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate?
The canonical SMILES for [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate is CC(=O)Oc1ccc2c(c1)C(=O)C(Br)=C2c1cc(F)cc(F)c1.
What is the InChIKey of [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate?
The InChIKey is PRUSBJXYVWMBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF2O3/c1-8(21)23-12-2-3-13-14(7-12)17(22)16(18)15(13)9-4-10(19)6-11(20)5-9/h2-7H,1H3.
What are the key properties of [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate?
[2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate has a molecular weight of 379.16 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-(3,5-difluorophenyl)-3-oxoinden-5-yl] acetate is sourced from PubChem (CID 70314444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).