3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one

C24H21NO2 — CID 15990165

IUPAC3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H21NO2/c1-15-8-11-18(14-16(15)2)25-23-20-6-4-5-7-21(20)24(26)22(23)17-9-12-19(27-3)13-10-17/h4-14,25H,1-3H3
InChIKeyMBJFFRFIVHVUPO-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.49
Rot. Bonds4

About 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one

3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one (PubChem CID 15990165) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one
PubChem CID15990165
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H21NO2/c1-15-8-11-18(14-16(15)2)25-23-20-6-4-5-7-21(20)24(26)22(23)17-9-12-19(27-3)13-10-17/h4-14,25H,1-3H3
InChIKeyMBJFFRFIVHVUPO-UHFFFAOYSA-N
XLogP5.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.49
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-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one?
The IUPAC name of 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one (CID 15990165) is 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one.
What is the SMILES notation for 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one?
The canonical SMILES for 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one is COc1ccc(C2=C(Nc3ccc(C)c(C)c3)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one?
The InChIKey is MBJFFRFIVHVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-15-8-11-18(14-16(15)2)25-23-20-6-4-5-7-21(20)24(26)22(23)17-9-12-19(27-3)13-10-17/h4-14,25H,1-3H3.
What are the key properties of 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one?
3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one has a molecular weight of 355.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-2-(4-methoxyphenyl)inden-1-one is sourced from PubChem (CID 15990165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).