4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid

C18H16Br2O3 — CID 162196024

IUPAC4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1Br.O=C1CCc2c(Br)cccc21
InChIInChI=1S/C9H9BrO2.C9H7BrO/c10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h1-4H,5-6H2,(H,11,12);1-3H,4-5H2
InChIKeyZQYGWBBFNZDMSI-UHFFFAOYSA-N
MW440.13 g/mol
LogP5.04
Rot. Bonds3

About 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid

4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid (PubChem CID 162196024) has the molecular formula C18H16Br2O3 and a molecular weight of 440.13 g/mol. Its IUPAC name is 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid.

Molecular Properties

Compound Name4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid
PubChem CID162196024
Molecular FormulaC18H16Br2O3
Molecular Weight440.13 g/mol
Exact Mass437.95
IUPAC Name4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid
SMILESO=C(O)CCc1ccccc1Br.O=C1CCc2c(Br)cccc21
InChIInChI=1S/C9H9BrO2.C9H7BrO/c10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h1-4H,5-6H2,(H,11,12);1-3H,4-5H2
InChIKeyZQYGWBBFNZDMSI-UHFFFAOYSA-N
XLogP5.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.13
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 157023468
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CID 13193100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid?
The IUPAC name of 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid (CID 162196024) is 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid.
What is the SMILES notation for 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid?
The canonical SMILES for 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid is O=C(O)CCc1ccccc1Br.O=C1CCc2c(Br)cccc21.
What is the InChIKey of 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid?
The InChIKey is ZQYGWBBFNZDMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.C9H7BrO/c10-8-4-2-1-3-7(8)5-6-9(11)12;10-8-3-1-2-7-6(8)4-5-9(7)11/h1-4H,5-6H2,(H,11,12);1-3H,4-5H2.
What are the key properties of 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid?
4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid has a molecular weight of 440.13 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dihydroinden-1-one;3-(2-bromophenyl)propanoic acid is sourced from PubChem (CID 162196024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).