3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione

C20H18O6 — CID 52939856

IUPAC3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(-c3c(OC)cc(OC)cc3OC)c(=O)c2=O)cc1
InChIInChI=1S/C20H18O6/c1-23-12-7-5-11(6-8-12)16-18(20(22)19(16)21)17-14(25-3)9-13(24-2)10-15(17)26-4/h5-10H,1-4H3
InChIKeyNRQPLUOPJKXBPP-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.65
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione

3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 52939856) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID52939856
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(-c3c(OC)cc(OC)cc3OC)c(=O)c2=O)cc1
InChIInChI=1S/C20H18O6/c1-23-12-7-5-11(6-8-12)16-18(20(22)19(16)21)17-14(25-3)9-13(24-2)10-15(17)26-4/h5-10H,1-4H3
InChIKeyNRQPLUOPJKXBPP-UHFFFAOYSA-N
XLogP2.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione (CID 52939856) is 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(-c2c(-c3c(OC)cc(OC)cc3OC)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is NRQPLUOPJKXBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-23-12-7-5-11(6-8-12)16-18(20(22)19(16)21)17-14(25-3)9-13(24-2)10-15(17)26-4/h5-10H,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 354.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(2,4,6-trimethoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 52939856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).