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

C21H21NO4 — CID 155538386

IUPACN-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
SMILESCC1(C)CCC(NC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C21H21NO4/c1-21(2)9-7-12(8-10-21)22-20(25)16-11-15-17(23)13-5-3-4-6-14(13)18(24)19(15)26-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
InChIKeyHPGNDGBXUJKDGD-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.75
Rot. Bonds2

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

N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (PubChem CID 155538386) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
PubChem CID155538386
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
SMILESCC1(C)CCC(NC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C21H21NO4/c1-21(2)9-7-12(8-10-21)22-20(25)16-11-15-17(23)13-5-3-4-6-14(13)18(24)19(15)26-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
InChIKeyHPGNDGBXUJKDGD-UHFFFAOYSA-N
XLogP3.75
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide (CID 155538386) is N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is CC1(C)CCC(NC(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
The InChIKey is HPGNDGBXUJKDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2)9-7-12(8-10-21)22-20(25)16-11-15-17(23)13-5-3-4-6-14(13)18(24)19(15)26-16/h3-6,11-12H,7-10H2,1-2H3,(H,22,25).
What are the key properties of N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide?
N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide is sourced from PubChem (CID 155538386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).