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

C22H17NO5 — CID 155561582

IUPACN-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO5/c1-27-14-8-6-13(7-9-14)10-11-23-22(26)18-12-17-19(24)15-4-2-3-5-16(15)20(25)21(17)28-18/h2-9,12H,10-11H2,1H3,(H,23,26)
InChIKeyWNBHYSPBAILKIX-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.04
Rot. Bonds5

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

N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (PubChem CID 155561582) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
PubChem CID155561582
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO5/c1-27-14-8-6-13(7-9-14)10-11-23-22(26)18-12-17-19(24)15-4-2-3-5-16(15)20(25)21(17)28-18/h2-9,12H,10-11H2,1H3,(H,23,26)
InChIKeyWNBHYSPBAILKIX-UHFFFAOYSA-N
XLogP3.04
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.04
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-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (CID 155561582) is N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is COc1ccc(CCNC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The InChIKey is WNBHYSPBAILKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-27-14-8-6-13(7-9-14)10-11-23-22(26)18-12-17-19(24)15-4-2-3-5-16(15)20(25)21(17)28-18/h2-9,12H,10-11H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is sourced from PubChem (CID 155561582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).