3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione

C20H15NO6 — CID 165015625

IUPAC3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione
SMILESCOc1cc(-c2noc3c2C(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C20H15NO6/c1-24-13-8-10(9-14(25-2)19(13)26-3)16-15-17(22)11-6-4-5-7-12(11)18(23)20(15)27-21-16/h4-9H,1-3H3
InChIKeyKJJDDEITJYGFSV-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.14
Rot. Bonds4

About 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione

3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione (PubChem CID 165015625) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione
PubChem CID165015625
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione
SMILESCOc1cc(-c2noc3c2C(=O)c2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C20H15NO6/c1-24-13-8-10(9-14(25-2)19(13)26-3)16-15-17(22)11-6-4-5-7-12(11)18(23)20(15)27-21-16/h4-9H,1-3H3
InChIKeyKJJDDEITJYGFSV-UHFFFAOYSA-N
XLogP3.14
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione (CID 165015625) is 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione is COc1cc(-c2noc3c2C(=O)c2ccccc2C3=O)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione?
The InChIKey is KJJDDEITJYGFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6/c1-24-13-8-10(9-14(25-2)19(13)26-3)16-15-17(22)11-6-4-5-7-12(11)18(23)20(15)27-21-16/h4-9H,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione?
3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione has a molecular weight of 365.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione is sourced from PubChem (CID 165015625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).