3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione

C20H19NO6 — CID 52937994

IUPAC3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc1N
InChIInChI=1S/C20H19NO6/c1-24-13-6-5-10(7-12(13)21)16-17(19(23)18(16)22)11-8-14(25-2)20(27-4)15(9-11)26-3/h5-9H,21H2,1-4H3
InChIKeyWDCIDPWPMDVKNK-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.23
Rot. Bonds6

About 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione

3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 52937994) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID52937994
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc1N
InChIInChI=1S/C20H19NO6/c1-24-13-6-5-10(7-12(13)21)16-17(19(23)18(16)22)11-8-14(25-2)20(27-4)15(9-11)26-3/h5-9H,21H2,1-4H3
InChIKeyWDCIDPWPMDVKNK-UHFFFAOYSA-N
XLogP2.23
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione (CID 52937994) is 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc1N.
What is the InChIKey of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is WDCIDPWPMDVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-24-13-6-5-10(7-12(13)21)16-17(19(23)18(16)22)11-8-14(25-2)20(27-4)15(9-11)26-3/h5-9H,21H2,1-4H3.
What are the key properties of 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 369.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 52937994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).