N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

C22H17NO5 — CID 2142305

IUPACN-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO5/c1-12-17(22(26)23-11-13-7-9-14(27-2)10-8-13)18-19(24)15-5-3-4-6-16(15)20(25)21(18)28-12/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyXQTWWQCHTYENDU-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.30
Rot. Bonds4

About N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (PubChem CID 2142305) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
PubChem CID2142305
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO5/c1-12-17(22(26)23-11-13-7-9-14(27-2)10-8-13)18-19(24)15-5-3-4-6-16(15)20(25)21(18)28-12/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyXQTWWQCHTYENDU-UHFFFAOYSA-N
XLogP3.30
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.30
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 N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (CID 2142305) is N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The InChIKey is XQTWWQCHTYENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-12-17(22(26)23-11-13-7-9-14(27-2)10-8-13)18-19(24)15-5-3-4-6-16(15)20(25)21(18)28-12/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 2142305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).