N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

C18H17NO4 — CID 701359

IUPACN-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NC(C)(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO4/c1-9-12(17(22)19-18(2,3)4)13-14(20)10-7-5-6-8-11(10)15(21)16(13)23-9/h5-8H,1-4H3,(H,19,22)
InChIKeyCDNKHKJXXTYHDD-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.89
Rot. Bonds1

About N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide

N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (PubChem CID 701359) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
PubChem CID701359
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC NameN-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(c1C(=O)NC(C)(C)C)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H17NO4/c1-9-12(17(22)19-18(2,3)4)13-14(20)10-7-5-6-8-11(10)15(21)16(13)23-9/h5-8H,1-4H3,(H,19,22)
InChIKeyCDNKHKJXXTYHDD-UHFFFAOYSA-N
XLogP2.89
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

STAT3 inhibitor 8q
CID 137321152
N-isopentyl-2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 701360
2-Methyl-3-(morpholin-4-ylcarbonyl)naphtho[2,3-b]furan-4,9-dione
CID 1382504
2-Methyl-3-(4-methylpiperidine-1-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382506
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
1-(4,9-Diketo-2-methyl-benzo[f]benzofuran-3-carbonyl)isonipecotic acid ethyl ester
CID 1179668
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-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 1631707
N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxamide
CID 2142305
2-methyl-4,9-dioxo-N-(tetrahydrofuran-2-ylmethyl)-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 4059376
Ethyl 1-[(2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-yl)carbonyl]piperidine-3-carboxylate
CID 4102620

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The IUPAC name of N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide (CID 701359) is N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is Cc1oc2c(c1C(=O)NC(C)(C)C)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
The InChIKey is CDNKHKJXXTYHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-9-12(17(22)19-18(2,3)4)13-14(20)10-7-5-6-8-11(10)15(21)16(13)23-9/h5-8H,1-4H3,(H,19,22).
What are the key properties of N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide?
N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 701359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).