3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one

C23H18BrNO2 — CID 15990233

IUPAC3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2=C(Nc3ccc(Br)c(C)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H18BrNO2/c1-14-13-16(9-12-20(14)24)25-22-18-5-3-4-6-19(18)23(26)21(22)15-7-10-17(27-2)11-8-15/h3-13,25H,1-2H3
InChIKeyQOHYGTZIZVYVNI-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.94
Rot. Bonds4

About 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one

3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one (PubChem CID 15990233) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one.

Molecular Properties

Compound Name3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one
PubChem CID15990233
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2=C(Nc3ccc(Br)c(C)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H18BrNO2/c1-14-13-16(9-12-20(14)24)25-22-18-5-3-4-6-19(18)23(26)21(22)15-7-10-17(27-2)11-8-15/h3-13,25H,1-2H3
InChIKeyQOHYGTZIZVYVNI-UHFFFAOYSA-N
XLogP5.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one?
The IUPAC name of 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one (CID 15990233) is 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one.
What is the SMILES notation for 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one?
The canonical SMILES for 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one is COc1ccc(C2=C(Nc3ccc(Br)c(C)c3)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one?
The InChIKey is QOHYGTZIZVYVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2/c1-14-13-16(9-12-20(14)24)25-22-18-5-3-4-6-19(18)23(26)21(22)15-7-10-17(27-2)11-8-15/h3-13,25H,1-2H3.
What are the key properties of 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one?
3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one has a molecular weight of 420.31 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylanilino)-2-(4-methoxyphenyl)inden-1-one is sourced from PubChem (CID 15990233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).