4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

C26H35ClN2O4 — CID 4068297

IUPAC4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
SMILESCC(C)(C)Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CC(C)(C)C)c1
InChIInChI=1S/C26H35ClN2O4/c1-25(2,3)16-18-9-12-23(19(14-18)17-26(4,5)6)33-13-7-8-24(30)28-20-10-11-21(27)22(15-20)29(31)32/h9-12,14-15H,7-8,13,16-17H2,1-6H3,(H,28,30)
InChIKeyCQDZQXAHAURJSN-UHFFFAOYSA-N
MW475.03 g/mol
LogP7.22
Rot. Bonds9

About 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide

4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide (PubChem CID 4068297) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
PubChem CID4068297
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC Name4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
SMILESCC(C)(C)Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CC(C)(C)C)c1
InChIInChI=1S/C26H35ClN2O4/c1-25(2,3)16-18-9-12-23(19(14-18)17-26(4,5)6)33-13-7-8-24(30)28-20-10-11-21(27)22(15-20)29(31)32/h9-12,14-15H,7-8,13,16-17H2,1-6H3,(H,28,30)
InChIKeyCQDZQXAHAURJSN-UHFFFAOYSA-N
XLogP7.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(4-chloro-3-nitrophenyl)-4-(4-propylphenoxy)butanamide
CID 19191422
N-(4-chloro-3-nitrophenyl)-2-(2,4-dipentylphenoxy)acetamide
CID 3511506
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
N-(4-chloro-3-nitrophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807182
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
2-(4-bromo-2-ethylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 19202492
3-[butyl(methyl)amino]-N-(4-chloro-3-nitrophenyl)propanamide
CID 108806818
N-(4-chloro-3-nitrophenyl)-2-(4-propylphenoxy)acetamide
CID 19173108
4-(4-chloro-3-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19191276
4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide
CID 5181794
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
The IUPAC name of 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide (CID 4068297) is 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide.
What is the SMILES notation for 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
The canonical SMILES for 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide is CC(C)(C)Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(CC(C)(C)C)c1.
What is the InChIKey of 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
The InChIKey is CQDZQXAHAURJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-25(2,3)16-18-9-12-23(19(14-18)17-26(4,5)6)33-13-7-8-24(30)28-20-10-11-21(27)22(15-20)29(31)32/h9-12,14-15H,7-8,13,16-17H2,1-6H3,(H,28,30).
What are the key properties of 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide has a molecular weight of 475.03 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(2,2-dimethylpropyl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide is sourced from PubChem (CID 4068297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).