(1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate

C16H10BrFO3 — CID 33151772

IUPAC(1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate
SMILESO=C(Oc1cccc2c1CCC2=O)c1cc(Br)ccc1F
InChIInChI=1S/C16H10BrFO3/c17-9-4-6-13(18)12(8-9)16(20)21-15-3-1-2-10-11(15)5-7-14(10)19/h1-4,6,8H,5,7H2
InChIKeyFWLOLMQLWOHQFB-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.94
Rot. Bonds2

About (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate

(1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate (PubChem CID 33151772) has the molecular formula C16H10BrFO3 and a molecular weight of 349.16 g/mol. Its IUPAC name is (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate
PubChem CID33151772
Molecular FormulaC16H10BrFO3
Molecular Weight349.16 g/mol
Exact Mass347.98
IUPAC Name(1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate
SMILESO=C(Oc1cccc2c1CCC2=O)c1cc(Br)ccc1F
InChIInChI=1S/C16H10BrFO3/c17-9-4-6-13(18)12(8-9)16(20)21-15-3-1-2-10-11(15)5-7-14(10)19/h1-4,6,8H,5,7H2
InChIKeyFWLOLMQLWOHQFB-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl) 5-bromo-2-fluorobenzoate
CID 78777005
(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
CID 55338939
4-(4-fluorobenzoyl)-2,3-dihydroinden-1-one
CID 13193099
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
methyl 3-[(1-oxo-2,3-dihydroinden-4-yl)oxysulfonyl]benzoate
CID 31771332
[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
(4-bromo-2-fluorophenyl) 2-bromo-4-fluorobenzoate
CID 16563059
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432

Frequently Asked Questions

What is the IUPAC name of (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate?
The IUPAC name of (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate (CID 33151772) is (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate.
What is the SMILES notation for (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate?
The canonical SMILES for (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate is O=C(Oc1cccc2c1CCC2=O)c1cc(Br)ccc1F.
What is the InChIKey of (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate?
The InChIKey is FWLOLMQLWOHQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFO3/c17-9-4-6-13(18)12(8-9)16(20)21-15-3-1-2-10-11(15)5-7-14(10)19/h1-4,6,8H,5,7H2.
What are the key properties of (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate?
(1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate has a molecular weight of 349.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2,3-dihydroinden-4-yl) 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 33151772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).