2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol

C20H25NO3 — CID 56975046

IUPAC2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
SMILESCCC(C)c1cc(-c2ccccc2[N+](=O)[O-])cc(C(C)CC)c1O
InChIInChI=1S/C20H25NO3/c1-5-13(3)17-11-15(12-18(20(17)22)14(4)6-2)16-9-7-8-10-19(16)21(23)24/h7-14,22H,5-6H2,1-4H3
InChIKeyGRVCOFUCUQWZGF-UHFFFAOYSA-N
MW327.42 g/mol
LogP5.99
Rot. Bonds6

About 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol

2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol (PubChem CID 56975046) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol.

Molecular Properties

Compound Name2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
PubChem CID56975046
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
SMILESCCC(C)c1cc(-c2ccccc2[N+](=O)[O-])cc(C(C)CC)c1O
InChIInChI=1S/C20H25NO3/c1-5-13(3)17-11-15(12-18(20(17)22)14(4)6-2)16-9-7-8-10-19(16)21(23)24/h7-14,22H,5-6H2,1-4H3
InChIKeyGRVCOFUCUQWZGF-UHFFFAOYSA-N
XLogP5.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.42
LogP ≤ 55.99
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'}

Analyze 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol?
The IUPAC name of 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol (CID 56975046) is 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol.
What is the SMILES notation for 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol?
The canonical SMILES for 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol is CCC(C)c1cc(-c2ccccc2[N+](=O)[O-])cc(C(C)CC)c1O.
What is the InChIKey of 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol?
The InChIKey is GRVCOFUCUQWZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-13(3)17-11-15(12-18(20(17)22)14(4)6-2)16-9-7-8-10-19(16)21(23)24/h7-14,22H,5-6H2,1-4H3.
What are the key properties of 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol?
2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol has a molecular weight of 327.42 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol is sourced from PubChem (CID 56975046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).