4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide

C27H27N3O4 — CID 50793171

IUPAC4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide
SMILESCn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C27H27N3O4/c1-27(2,3)18-13-11-17(12-14-18)24(31)28-20-15-21-22(30(5)26(33)25(32)29(21)4)16-23(20)34-19-9-7-6-8-10-19/h6-16H,1-5H3,(H,28,31)
InChIKeyMHWADKHKMXIPEZ-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.58
Rot. Bonds4

About 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide

4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide (PubChem CID 50793171) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide
PubChem CID50793171
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide
SMILESCn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C27H27N3O4/c1-27(2,3)18-13-11-17(12-14-18)24(31)28-20-15-21-22(30(5)26(33)25(32)29(21)4)16-23(20)34-19-9-7-6-8-10-19/h6-16H,1-5H3,(H,28,31)
InChIKeyMHWADKHKMXIPEZ-UHFFFAOYSA-N
XLogP4.58
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-3-methylbenzamide
CID 50793143
N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2-fluorobenzamide
CID 50793144
4-tert-butyl-N-(2-phenoxyphenyl)benzamide
CID 903986
4-tert-butyl-N-[7-(dimethylamino)-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl]benzamide
CID 17252033
3-cyclopentyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)propanamide
CID 50793159
1-benzyl-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797574
1-(3-acetylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797454
1-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 50797457
2-chloro-N-[7-(4-ethoxyphenoxy)-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl]benzamide
CID 50792962
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
N-[7-(4-methoxyphenoxy)-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl]furan-2-carboxamide
CID 46341405
1-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)urea
CID 50797513

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide (CID 50793171) is 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide is Cn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NC(=O)c3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide?
The InChIKey is MHWADKHKMXIPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-27(2,3)18-13-11-17(12-14-18)24(31)28-20-15-21-22(30(5)26(33)25(32)29(21)4)16-23(20)34-19-9-7-6-8-10-19/h6-16H,1-5H3,(H,28,31).
What are the key properties of 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide?
4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)benzamide is sourced from PubChem (CID 50793171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).