2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide

C22H28N2O5 — CID 21454215

IUPAC2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1O
InChIInChI=1S/C22H28N2O5/c1-21(2,3)13-22(4,5)14-7-10-18(25)16(11-14)20(26)23-17-9-8-15(24(27)28)12-19(17)29-6/h7-12,25H,13H2,1-6H3,(H,23,26)
InChIKeyXWGCQWJRKGKSLA-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.28
Rot. Bonds6

About 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide

2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 21454215) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID21454215
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1O
InChIInChI=1S/C22H28N2O5/c1-21(2,3)13-22(4,5)14-7-10-18(25)16(11-14)20(26)23-17-9-8-15(24(27)28)12-19(17)29-6/h7-12,25H,13H2,1-6H3,(H,23,26)
InChIKeyXWGCQWJRKGKSLA-UHFFFAOYSA-N
XLogP5.28
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
N-(4-tert-butylphenyl)-N'-(2-methoxy-4-nitrophenyl)oxamide
CID 108513014
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-(trifluoromethyl)benzamide
CID 155662759
4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
N-(2-methoxy-4-nitrophenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224349
5-bromo-N-(2-hydroxy-4-nitrophenyl)-2-methoxybenzamide
CID 4982416
N-(2-ethyl-4-nitrophenyl)-2-methoxy-5-methylbenzamide
CID 167080640

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide (CID 21454215) is 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1O.
What is the InChIKey of 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is XWGCQWJRKGKSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-21(2,3)13-22(4,5)14-7-10-18(25)16(11-14)20(26)23-17-9-8-15(24(27)28)12-19(17)29-6/h7-12,25H,13H2,1-6H3,(H,23,26).
What are the key properties of 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide?
2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 400.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-methoxy-4-nitrophenyl)-5-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 21454215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).