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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Related Compounds

2-Methyl-3-(4-methylpiperidine-1-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382506
1-(4,9-Diketo-2-methyl-benzo[f]benzofuran-3-carbonyl)isonipecotic acid ethyl ester
CID 1179668
STAT3 inhibitor 8q
CID 137321152
N-(tert-butyl)(2-methyl-4,9-dioxonaphtho[2,3-b]furan-3-yl)carboxamide
CID 701359
N-isopentyl-2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 701360
2-Methyl-3-(morpholine-4-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382504
2-methyl-N-(3-morpholin-4-ylpropyl)-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 1631709
2-methyl-4,9-dioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide
CID 145362855
N-benzyl-2-naphtho[2,1-b]furan-1-ylacetamide
CID 1243323
2-Methyl-3-[(4-methylpiperazinyl)carbonyl]naphtho[2,3-b]furan-4,9-dione
CID 1382508
N-[2-(diethylamino)ethyl]-2-methyl-4,9-dioxo-4H,9H-naphtho[2,3-b]furan-3-carboxamide
CID 1631707
2-methyl-4,9-dioxo-N-(tetrahydrofuran-2-ylmethyl)-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 4059376

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).