4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol

C21H18N2O8 — CID 139938756

IUPAC4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol
SMILESCc1cc(Oc2ccc(O)c([N+](=O)[O-])c2)c(C)c(C)c1Oc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O8/c1-11-8-20(30-14-4-6-18(24)16(9-14)22(26)27)12(2)13(3)21(11)31-15-5-7-19(25)17(10-15)23(28)29/h4-10,24-25H,1-3H3
InChIKeyVUPXMFHSQPRQQZ-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.42
Rot. Bonds6

About 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol

4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol (PubChem CID 139938756) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol.

Molecular Properties

Compound Name4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol
PubChem CID139938756
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Name4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol
SMILESCc1cc(Oc2ccc(O)c([N+](=O)[O-])c2)c(C)c(C)c1Oc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O8/c1-11-8-20(30-14-4-6-18(24)16(9-14)22(26)27)12(2)13(3)21(11)31-15-5-7-19(25)17(10-15)23(28)29/h4-10,24-25H,1-3H3
InChIKeyVUPXMFHSQPRQQZ-UHFFFAOYSA-N
XLogP5.42
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-nitro-4-phenoxyphenol
CID 10775849
2-nitro-4-propan-2-yloxyphenol
CID 11820026
2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde
CID 23031104
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
4-[(2R)-2-methoxypropoxy]-2-nitrophenol
CID 170626778
4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
CID 57107290
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
5-(2-chloro-6-methyl-4-nitrophenoxy)-2-hydroxybenzaldehyde
CID 18614284
1-[4-(2,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529803

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol?
The IUPAC name of 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol (CID 139938756) is 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol.
What is the SMILES notation for 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol?
The canonical SMILES for 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol is Cc1cc(Oc2ccc(O)c([N+](=O)[O-])c2)c(C)c(C)c1Oc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol?
The InChIKey is VUPXMFHSQPRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8/c1-11-8-20(30-14-4-6-18(24)16(9-14)22(26)27)12(2)13(3)21(11)31-15-5-7-19(25)17(10-15)23(28)29/h4-10,24-25H,1-3H3.
What are the key properties of 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol?
4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol has a molecular weight of 426.38 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol is sourced from PubChem (CID 139938756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).