5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide

C23H20N2O8 — CID 22054322

IUPAC5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide
SMILESCOC1=C(OC)C(=O)C(Cc2ccc(O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)=C(C)C1=O
InChIInChI=1S/C23H20N2O8/c1-12-16(20(28)22(33-3)21(32-2)19(12)27)10-13-4-9-18(26)17(11-13)23(29)24-14-5-7-15(8-6-14)25(30)31/h4-9,11,26H,10H2,1-3H3,(H,24,29)
InChIKeyIZPBERYHMRZHLM-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.07
Rot. Bonds7

About 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide

5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide (PubChem CID 22054322) has the molecular formula C23H20N2O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide
PubChem CID22054322
Molecular FormulaC23H20N2O8
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC Name5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide
SMILESCOC1=C(OC)C(=O)C(Cc2ccc(O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)=C(C)C1=O
InChIInChI=1S/C23H20N2O8/c1-12-16(20(28)22(33-3)21(32-2)19(12)27)10-13-4-9-18(26)17(11-13)23(29)24-14-5-7-15(8-6-14)25(30)31/h4-9,11,26H,10H2,1-3H3,(H,24,29)
InChIKeyIZPBERYHMRZHLM-UHFFFAOYSA-N
XLogP3.07
TPSA145.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-methoxy-N-(4-nitrophenyl)benzamide
CID 10968180
2-hydroxy-N-(6-nitronaphthalen-2-yl)-5-propylbenzamide
CID 163370484
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
CID 10541486
3-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-methoxyphenyl)benzamide;[2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6-[(4-methoxyphenyl)carbamoyl]phenyl] acetate
CID 159243281
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
2-methoxy-N-[4-(methylcarbamoyl)phenyl]-5-nitrobenzamide
CID 9158588
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide?
The IUPAC name of 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide (CID 22054322) is 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide is COC1=C(OC)C(=O)C(Cc2ccc(O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)=C(C)C1=O.
What is the InChIKey of 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide?
The InChIKey is IZPBERYHMRZHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O8/c1-12-16(20(28)22(33-3)21(32-2)19(12)27)10-13-4-9-18(26)17(11-13)23(29)24-14-5-7-15(8-6-14)25(30)31/h4-9,11,26H,10H2,1-3H3,(H,24,29).
What are the key properties of 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide?
5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide has a molecular weight of 452.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-hydroxy-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 22054322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).