2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol

C18H21NO4 — CID 57470240

IUPAC2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol
SMILESCCOc1ccccc1-c1cc(C(C)(C)C)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO4/c1-5-23-17-9-7-6-8-12(17)13-10-14(18(2,3)4)16(20)11-15(13)19(21)22/h6-11,20H,5H2,1-4H3
InChIKeyGXDJTKCIADFNRH-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.66
Rot. Bonds4

About 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol

2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol (PubChem CID 57470240) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol.

Molecular Properties

Compound Name2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol
PubChem CID57470240
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol
SMILESCCOc1ccccc1-c1cc(C(C)(C)C)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21NO4/c1-5-23-17-9-7-6-8-12(17)13-10-14(18(2,3)4)16(20)11-15(13)19(21)22/h6-11,20H,5H2,1-4H3
InChIKeyGXDJTKCIADFNRH-UHFFFAOYSA-N
XLogP4.66
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.66
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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Related Compounds

4-(2-ethoxyphenyl)-5-nitro-2-piperidin-1-ylbenzaldehyde
CID 87836920
1-chloro-2-(2-ethoxyphenyl)-4-nitrobenzene
CID 91404265
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
5-amino-2,4-ditert-butylphenol;azane;carbanide;2,4-ditert-butyl-5-nitrophenol;ethanol;formic acid;palladium
CID 163793481
4-[(2-ethoxyphenyl)iminomethyl]-2-nitrophenol
CID 137050265
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol?
The IUPAC name of 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol (CID 57470240) is 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol.
What is the SMILES notation for 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol?
The canonical SMILES for 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol is CCOc1ccccc1-c1cc(C(C)(C)C)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol?
The InChIKey is GXDJTKCIADFNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-23-17-9-7-6-8-12(17)13-10-14(18(2,3)4)16(20)11-15(13)19(21)22/h6-11,20H,5H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol?
2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol has a molecular weight of 315.37 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-ethoxyphenyl)-5-nitrophenol is sourced from PubChem (CID 57470240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).