3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one

C20H14Br2O2 — CID 155934281

IUPAC3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one
SMILESO=c1c(C2C(CCBr)=C(Br)c3ccccc32)coc2ccccc12
InChIInChI=1S/C20H14Br2O2/c21-10-9-15-18(12-5-1-2-6-13(12)19(15)22)16-11-24-17-8-4-3-7-14(17)20(16)23/h1-8,11,18H,9-10H2
InChIKeyKLFJIYCLGYVSRC-UHFFFAOYSA-N
MW446.14 g/mol
LogP5.83
Rot. Bonds3

About 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one

3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one (PubChem CID 155934281) has the molecular formula C20H14Br2O2 and a molecular weight of 446.14 g/mol. Its IUPAC name is 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one.

Molecular Properties

Compound Name3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one
PubChem CID155934281
Molecular FormulaC20H14Br2O2
Molecular Weight446.14 g/mol
Exact Mass443.94
IUPAC Name3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one
SMILESO=c1c(C2C(CCBr)=C(Br)c3ccccc32)coc2ccccc12
InChIInChI=1S/C20H14Br2O2/c21-10-9-15-18(12-5-1-2-6-13(12)19(15)22)16-11-24-17-8-4-3-7-14(17)20(16)23/h1-8,11,18H,9-10H2
InChIKeyKLFJIYCLGYVSRC-UHFFFAOYSA-N
XLogP5.83
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.14
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one?
The IUPAC name of 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one (CID 155934281) is 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one.
What is the SMILES notation for 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one?
The canonical SMILES for 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one is O=c1c(C2C(CCBr)=C(Br)c3ccccc32)coc2ccccc12.
What is the InChIKey of 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one?
The InChIKey is KLFJIYCLGYVSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O2/c21-10-9-15-18(12-5-1-2-6-13(12)19(15)22)16-11-24-17-8-4-3-7-14(17)20(16)23/h1-8,11,18H,9-10H2.
What are the key properties of 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one?
3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one has a molecular weight of 446.14 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(2-bromoethyl)-1H-inden-1-yl]chromen-4-one is sourced from PubChem (CID 155934281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).