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

C20H24N2O5 — CID 57252853

IUPAC2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
SMILESCCC(C)c1cc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(C)CC)c1O
InChIInChI=1S/C20H24N2O5/c1-5-12(3)17-9-14(10-18(20(17)23)13(4)6-2)16-8-7-15(21(24)25)11-19(16)22(26)27/h7-13,23H,5-6H2,1-4H3
InChIKeyCPJMOONSIARVDO-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.90
Rot. Bonds7

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

2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol (PubChem CID 57252853) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol.

Molecular Properties

Compound Name2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
PubChem CID57252853
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
SMILESCCC(C)c1cc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(C)CC)c1O
InChIInChI=1S/C20H24N2O5/c1-5-12(3)17-9-14(10-18(20(17)23)13(4)6-2)16-8-7-15(21(24)25)11-19(16)22(26)27/h7-13,23H,5-6H2,1-4H3
InChIKeyCPJMOONSIARVDO-UHFFFAOYSA-N
XLogP5.90
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.90
H-Bond Donors ≤ 51
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

2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
CID 56975046
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
CID 159722528
CID 6330405
CID 6330405
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783
2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
CID 155099151
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione
CID 57283145
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
8-nitrotricyclo[5.2.2.12,6]dodeca-1(9),2(12),3,5,7,10-hexaen-4-ol
CID 56622147

Frequently Asked Questions

What is the IUPAC name of 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol?
The IUPAC name of 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol (CID 57252853) is 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol.
What is the SMILES notation for 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol?
The canonical SMILES for 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol is CCC(C)c1cc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(C)CC)c1O.
What is the InChIKey of 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol?
The InChIKey is CPJMOONSIARVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-5-12(3)17-9-14(10-18(20(17)23)13(4)6-2)16-8-7-15(21(24)25)11-19(16)22(26)27/h7-13,23H,5-6H2,1-4H3.
What are the key properties of 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol?
2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol has a molecular weight of 372.42 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol is sourced from PubChem (CID 57252853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).