4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide

C21H25ClN2O3 — CID 2323737

IUPAC4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H25ClN2O3/c1-20(2,3)14-10-15(21(4,5)6)12-16(11-14)23-19(25)13-7-8-17(22)18(9-13)24(26)27/h7-12H,1-6H3,(H,23,25)
InChIKeyPUTIPOXKOKIISQ-UHFFFAOYSA-N
MW388.90 g/mol
LogP6.10
Rot. Bonds3

About 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide

4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide (PubChem CID 2323737) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide
PubChem CID2323737
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(C)(C)C)c1
InChIInChI=1S/C21H25ClN2O3/c1-20(2,3)14-10-15(21(4,5)6)12-16(11-14)23-19(25)13-7-8-17(22)18(9-13)24(26)27/h7-12H,1-6H3,(H,23,25)
InChIKeyPUTIPOXKOKIISQ-UHFFFAOYSA-N
XLogP6.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide (CID 2323737) is 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide is CC(C)(C)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide?
The InChIKey is PUTIPOXKOKIISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-20(2,3)14-10-15(21(4,5)6)12-16(11-14)23-19(25)13-7-8-17(22)18(9-13)24(26)27/h7-12H,1-6H3,(H,23,25).
What are the key properties of 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide?
4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide has a molecular weight of 388.90 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2323737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).