2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione

C22H16FNO3 — CID 22432792

IUPAC2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione
SMILESCOc1ccc(C2(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H16FNO3/c1-27-17-12-6-14(7-13-17)22(24-16-10-8-15(23)9-11-16)20(25)18-4-2-3-5-19(18)21(22)26/h2-13,24H,1H3
InChIKeyHDJYONAXFBVOTC-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.22
Rot. Bonds4

About 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione

2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione (PubChem CID 22432792) has the molecular formula C22H16FNO3 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione
PubChem CID22432792
Molecular FormulaC22H16FNO3
Molecular Weight361.37 g/mol
Exact Mass361.11
IUPAC Name2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione
SMILESCOc1ccc(C2(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H16FNO3/c1-27-17-12-6-14(7-13-17)22(24-16-10-8-15(23)9-11-16)20(25)18-4-2-3-5-19(18)21(22)26/h2-13,24H,1H3
InChIKeyHDJYONAXFBVOTC-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_C(1)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione
CID 3108917
2-(2-methoxyanilino)-2-phenylindene-1,3-dione
CID 631229
2-(4-methoxyphenyl)-2-phenylindene-1,3-dione
CID 10664026
2,2-bis(4-methoxyphenyl)-1H-indol-3-one
CID 138738671
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
(3S)-3-(4-methoxyanilino)-2-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 41022145
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
2-[(4-methoxyphenyl)methyl]-2-phenylindene-1,3-dione
CID 56689373
N-[(4-fluorophenyl)diazenyl]-4-methoxyaniline
CID 2853312
2-(2-methylanilino)-2-phenylindene-1,3-dione
CID 827717

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione?
The IUPAC name of 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione (CID 22432792) is 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione.
What is the SMILES notation for 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione?
The canonical SMILES for 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione is COc1ccc(C2(Nc3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione?
The InChIKey is HDJYONAXFBVOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3/c1-27-17-12-6-14(7-13-17)22(24-16-10-8-15(23)9-11-16)20(25)18-4-2-3-5-19(18)21(22)26/h2-13,24H,1H3.
What are the key properties of 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione?
2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione has a molecular weight of 361.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-2-(4-methoxyphenyl)indene-1,3-dione is sourced from PubChem (CID 22432792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).