3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one

C22H16FNO2 — CID 880090

IUPAC3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H16FNO2/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/h2-13,24H,1H3
InChIKeyTZMNHBQLXROXCJ-UHFFFAOYSA-N
MW345.37 g/mol
LogP5.01
Rot. Bonds4

About 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one

3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one (PubChem CID 880090) has the molecular formula C22H16FNO2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one
PubChem CID880090
Molecular FormulaC22H16FNO2
Molecular Weight345.37 g/mol
Exact Mass345.12
IUPAC Name3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one
SMILESCOc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H16FNO2/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/h2-13,24H,1H3
InChIKeyTZMNHBQLXROXCJ-UHFFFAOYSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.37
LogP ≤ 55.01
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-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one?
The IUPAC name of 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one (CID 880090) is 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one.
What is the SMILES notation for 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one?
The canonical SMILES for 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one is COc1ccc(C2=C(Nc3ccc(F)cc3)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one?
The InChIKey is TZMNHBQLXROXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO2/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/h2-13,24H,1H3.
What are the key properties of 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one?
3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one has a molecular weight of 345.37 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-2-(4-methoxyphenyl)inden-1-one is sourced from PubChem (CID 880090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).