3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one

C22H16BrNO2 — CID 2847560

IUPAC3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2C(=O)c3ccccc3/C2=N\c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrNO2/c1-26-17-12-6-14(7-13-17)20-21(24-16-10-8-15(23)9-11-16)18-4-2-3-5-19(18)22(20)25/h2-13,20H,1H3/b24-21+
InChIKeyNNDMYIUFZWOKBY-DARPEHSRSA-N
MW406.28 g/mol
LogP5.56
Rot. Bonds3

About 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one

3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one (PubChem CID 2847560) has the molecular formula C22H16BrNO2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one
PubChem CID2847560
Molecular FormulaC22H16BrNO2
Molecular Weight406.28 g/mol
Exact Mass405.04
IUPAC Name3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2C(=O)c3ccccc3/C2=N\c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrNO2/c1-26-17-12-6-14(7-13-17)20-21(24-16-10-8-15(23)9-11-16)18-4-2-3-5-19(18)22(20)25/h2-13,20H,1H3/b24-21+
InChIKeyNNDMYIUFZWOKBY-DARPEHSRSA-N
XLogP5.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one?
The IUPAC name of 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one (CID 2847560) is 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one.
What is the SMILES notation for 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one?
The canonical SMILES for 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one is COc1ccc(C2C(=O)c3ccccc3/C2=N\c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one?
The InChIKey is NNDMYIUFZWOKBY-DARPEHSRSA-N. The full InChI is InChI=1S/C22H16BrNO2/c1-26-17-12-6-14(7-13-17)20-21(24-16-10-8-15(23)9-11-16)18-4-2-3-5-19(18)22(20)25/h2-13,20H,1H3/b24-21+.
What are the key properties of 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one?
3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one has a molecular weight of 406.28 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one is sourced from PubChem (CID 2847560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).