2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide

C20H14N2O4 — CID 2142309

IUPAC2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O4/c1-11-15(20(25)22-10-12-5-4-8-21-9-12)16-17(23)13-6-2-3-7-14(13)18(24)19(16)26-11/h2-9H,10H2,1H3,(H,22,25)
InChIKeyHSYUWLOZMGPYKC-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.69
Rot. Bonds3

About 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide

2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide (PubChem CID 2142309) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide
PubChem CID2142309
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H14N2O4/c1-11-15(20(25)22-10-12-5-4-8-21-9-12)16-17(23)13-6-2-3-7-14(13)18(24)19(16)26-11/h2-9H,10H2,1H3,(H,22,25)
InChIKeyHSYUWLOZMGPYKC-UHFFFAOYSA-N
XLogP2.69
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide (CID 2142309) is 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide?
The InChIKey is HSYUWLOZMGPYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c1-11-15(20(25)22-10-12-5-4-8-21-9-12)16-17(23)13-6-2-3-7-14(13)18(24)19(16)26-11/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide?
2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide has a molecular weight of 346.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,9-dioxo-N-(pyridin-3-ylmethyl)benzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 2142309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).