3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione

C12H10O3 — CID 14737857

IUPAC3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(C)c(=O)c2=O)cc1
InChIInChI=1S/C12H10O3/c1-7-10(12(14)11(7)13)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3
InChIKeyJYTDVLCTKDUVKY-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.27
Rot. Bonds2

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

3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 14737857) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione
PubChem CID14737857
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(C)c(=O)c2=O)cc1
InChIInChI=1S/C12H10O3/c1-7-10(12(14)11(7)13)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3
InChIKeyJYTDVLCTKDUVKY-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 135008910
4-(4-methoxyphenyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 68573583
1-(113C)methoxy-4-methylbenzene
CID 166176950
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557
3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
CID 23643339
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(4-methoxyphenyl)phenyl]benzene
CID 102219520
5-(4-methoxyphenyl)-1,2,3-trimethylbenzene
CID 132540116
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
5-(4-methoxyphenyl)indene-1,2,3-trione
CID 58803268
formaldehyde;1-[4-(4-methoxyphenyl)phenyl]-4-[4-(4-methylphenyl)phenoxy]benzene
CID 144891551

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione (CID 14737857) is 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione is COc1ccc(-c2c(C)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione?
The InChIKey is JYTDVLCTKDUVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-7-10(12(14)11(7)13)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione?
3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 202.21 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 14737857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).