3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione

C17H12FNO3 — CID 22550612

IUPAC3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(Nc3cccc(F)c3)c(=O)c2=O)cc1
InChIInChI=1S/C17H12FNO3/c1-22-13-7-5-10(6-8-13)14-15(17(21)16(14)20)19-12-4-2-3-11(18)9-12/h2-9,19H,1H3
InChIKeyUYXWBGKQDMZJNI-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.84
Rot. Bonds4

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

3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550612) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550612
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(Nc3cccc(F)c3)c(=O)c2=O)cc1
InChIInChI=1S/C17H12FNO3/c1-22-13-7-5-10(6-8-13)14-15(17(21)16(14)20)19-12-4-2-3-11(18)9-12/h2-9,19H,1H3
InChIKeyUYXWBGKQDMZJNI-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione (CID 22550612) is 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(-c2c(Nc3cccc(F)c3)c(=O)c2=O)cc1.
What is the InChIKey of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is UYXWBGKQDMZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c1-22-13-7-5-10(6-8-13)14-15(17(21)16(14)20)19-12-4-2-3-11(18)9-12/h2-9,19H,1H3.
What are the key properties of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 297.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).