N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide

C22H21NO4 — CID 57380422

IUPACN-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide
SMILESCC(C)(CNC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C22H21NO4/c1-22(2,13-23-21(27)14-8-4-3-5-9-14)12-17-18(24)15-10-6-7-11-16(15)19(25)20(17)26/h3-11,24H,12-13H2,1-2H3,(H,23,27)
InChIKeyWJVOUAOJLKBSLT-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.57
Rot. Bonds5

About N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide

N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide (PubChem CID 57380422) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide
PubChem CID57380422
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC NameN-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide
SMILESCC(C)(CNC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C22H21NO4/c1-22(2,13-23-21(27)14-8-4-3-5-9-14)12-17-18(24)15-10-6-7-11-16(15)19(25)20(17)26/h3-11,24H,12-13H2,1-2H3,(H,23,27)
InChIKeyWJVOUAOJLKBSLT-UHFFFAOYSA-N
XLogP3.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide?
The IUPAC name of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide (CID 57380422) is N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide?
The canonical SMILES for N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide is CC(C)(CNC(=O)c1ccccc1)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide?
The InChIKey is WJVOUAOJLKBSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2,13-23-21(27)14-8-4-3-5-9-14)12-17-18(24)15-10-6-7-11-16(15)19(25)20(17)26/h3-11,24H,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide?
N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide has a molecular weight of 363.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 57380422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).