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

C18H19NO6 — CID 24857818

IUPAC1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H19NO6/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9H,19H2,1-4H3
InChIKeyMCQVUBQLZPGBBX-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.37
Rot. Bonds7

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

1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 24857818) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID24857818
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H19NO6/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9H,19H2,1-4H3
InChIKeyMCQVUBQLZPGBBX-UHFFFAOYSA-N
XLogP2.37
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 24857818) is 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N.
What is the InChIKey of 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is MCQVUBQLZPGBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-22-13-6-5-10(7-12(13)19)16(20)17(21)11-8-14(23-2)18(25-4)15(9-11)24-3/h5-9H,19H2,1-4H3.
What are the key properties of 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 345.35 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 24857818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).