2-nitro-4-octadecylphenol

C24H41NO3 — CID 19847264

IUPAC2-nitro-4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(21-22)25(27)28/h19-21,26H,2-18H2,1H3
InChIKeyQAZILHPROAQARI-UHFFFAOYSA-N
MW391.60 g/mol
LogP8.10
Rot. Bonds18

About 2-nitro-4-octadecylphenol

2-nitro-4-octadecylphenol (PubChem CID 19847264) has the molecular formula C24H41NO3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-nitro-4-octadecylphenol.

Molecular Properties

Compound Name2-nitro-4-octadecylphenol
PubChem CID19847264
Molecular FormulaC24H41NO3
Molecular Weight391.60 g/mol
Exact Mass391.31
IUPAC Name2-nitro-4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(21-22)25(27)28/h19-21,26H,2-18H2,1H3
InChIKeyQAZILHPROAQARI-UHFFFAOYSA-N
XLogP8.10
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
4-hexylphosphanyl-2-nitrophenol
CID 174803554
2-ethyl-4-heptylphenol
CID 58289223
2,4-dinitro-3-pentadecylphenol
CID 102468325
2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid
CID 54385439
5-butyl-2,3-dinitrophenol
CID 101292284
4-nonyl-2-pentylphenol
CID 86162849
2-methyl-4-octadecylphenol
CID 3022311
4-(4-dodecylphenoxy)-4-hydroxy-1-(4-hydroxy-3-nitrophenyl)but-2-en-1-one
CID 57315645
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
2-amino-4-(4-dodecylphenyl)sulfanyl-5-nitrophenol
CID 14242021

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-octadecylphenol?
The IUPAC name of 2-nitro-4-octadecylphenol (CID 19847264) is 2-nitro-4-octadecylphenol.
What is the SMILES notation for 2-nitro-4-octadecylphenol?
The canonical SMILES for 2-nitro-4-octadecylphenol is CCCCCCCCCCCCCCCCCCc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-octadecylphenol?
The InChIKey is QAZILHPROAQARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-20-24(26)23(21-22)25(27)28/h19-21,26H,2-18H2,1H3.
What are the key properties of 2-nitro-4-octadecylphenol?
2-nitro-4-octadecylphenol has a molecular weight of 391.60 g/mol, XLogP of 8.10, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-octadecylphenol is sourced from PubChem (CID 19847264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).