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

C26H35ClN2O4 — CID 3084475

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H35ClN2O4/c1-8-22(24(30)28-18-12-13-20(27)21(16-18)29(31)32)33-23-14-11-17(25(4,5)9-2)15-19(23)26(6,7)10-3/h11-16,22H,8-10H2,1-7H3,(H,28,30)
InChIKeyNDHDBYBYUGLUJG-UHFFFAOYSA-N
MW475.03 g/mol
LogP7.42
Rot. Bonds10

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

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide (PubChem CID 3084475) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
PubChem CID3084475
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C26H35ClN2O4/c1-8-22(24(30)28-18-12-13-20(27)21(16-18)29(31)32)33-23-14-11-17(25(4,5)9-2)15-19(23)26(6,7)10-3/h11-16,22H,8-10H2,1-7H3,(H,28,30)
InChIKeyNDHDBYBYUGLUJG-UHFFFAOYSA-N
XLogP7.42
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide (CID 3084475) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
The InChIKey is NDHDBYBYUGLUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-8-22(24(30)28-18-12-13-20(27)21(16-18)29(31)32)33-23-14-11-17(25(4,5)9-2)15-19(23)26(6,7)10-3/h11-16,22H,8-10H2,1-7H3,(H,28,30).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide has a molecular weight of 475.03 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chloro-3-nitrophenyl)butanamide is sourced from PubChem (CID 3084475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).