3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide

C22H28N2O5 — CID 23370079

IUPAC3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O5/c1-21(2,3)15-10-13(11-16(19(15)25)22(4,5)6)20(26)23-17-9-8-14(29-7)12-18(17)24(27)28/h8-12,25H,1-7H3,(H,23,26)
InChIKeyBWOGYRFVXXXJJC-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.16
Rot. Bonds4

About 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide

3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide (PubChem CID 23370079) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
PubChem CID23370079
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
SMILESCOc1ccc(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N2O5/c1-21(2,3)15-10-13(11-16(19(15)25)22(4,5)6)20(26)23-17-9-8-14(29-7)12-18(17)24(27)28/h8-12,25H,1-7H3,(H,23,26)
InChIKeyBWOGYRFVXXXJJC-UHFFFAOYSA-N
XLogP5.16
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.16
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

4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
N-(4-methoxy-2-nitrophenyl)-3-methylsulfanylbenzamide
CID 7565243
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
4,5-dibromo-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19205153
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
N-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]amino]phenyl]benzamide
CID 31983699
2-chloro-N-(4-methoxy-2-nitrophenyl)benzamide
CID 3101364
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide?
The IUPAC name of 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide (CID 23370079) is 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide is COc1ccc(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide?
The InChIKey is BWOGYRFVXXXJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-21(2,3)15-10-13(11-16(19(15)25)22(4,5)6)20(26)23-17-9-8-14(29-7)12-18(17)24(27)28/h8-12,25H,1-7H3,(H,23,26).
What are the key properties of 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide?
3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide has a molecular weight of 400.48 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide is sourced from PubChem (CID 23370079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).