4-(3-nitro-4-octan-2-yloxyphenyl)phenol

C20H25NO4 — CID 22922930

IUPAC4-(3-nitro-4-octan-2-yloxyphenyl)phenol
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25NO4/c1-3-4-5-6-7-15(2)25-20-13-10-17(14-19(20)21(23)24)16-8-11-18(22)12-9-16/h8-15,22H,3-7H2,1-2H3
InChIKeyNHXABHOUMSIABN-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.71
Rot. Bonds9

About 4-(3-nitro-4-octan-2-yloxyphenyl)phenol

4-(3-nitro-4-octan-2-yloxyphenyl)phenol (PubChem CID 22922930) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-(3-nitro-4-octan-2-yloxyphenyl)phenol.

Molecular Properties

Compound Name4-(3-nitro-4-octan-2-yloxyphenyl)phenol
PubChem CID22922930
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name4-(3-nitro-4-octan-2-yloxyphenyl)phenol
SMILESCCCCCCC(C)Oc1ccc(-c2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25NO4/c1-3-4-5-6-7-15(2)25-20-13-10-17(14-19(20)21(23)24)16-8-11-18(22)12-9-16/h8-15,22H,3-7H2,1-2H3
InChIKeyNHXABHOUMSIABN-UHFFFAOYSA-N
XLogP5.71
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-4-octan-2-yloxyphenol
CID 18521100
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
1-[(2R,5R)-5-decoxyoctan-2-yl]oxy-2-nitro-4-phenylbenzene
CID 140974293
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[[dimethyl(trimethylsilyloxy)silyl]methoxy]benzoate
CID 59271004
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
[4-(4-heptan-2-yloxy-3-nitrophenyl)phenyl] 4-[6-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]hexoxy]benzoate
CID 101024286
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitro-4-octan-2-yloxyphenyl)phenol?
The IUPAC name of 4-(3-nitro-4-octan-2-yloxyphenyl)phenol (CID 22922930) is 4-(3-nitro-4-octan-2-yloxyphenyl)phenol.
What is the SMILES notation for 4-(3-nitro-4-octan-2-yloxyphenyl)phenol?
The canonical SMILES for 4-(3-nitro-4-octan-2-yloxyphenyl)phenol is CCCCCCC(C)Oc1ccc(-c2ccc(O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-nitro-4-octan-2-yloxyphenyl)phenol?
The InChIKey is NHXABHOUMSIABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-4-5-6-7-15(2)25-20-13-10-17(14-19(20)21(23)24)16-8-11-18(22)12-9-16/h8-15,22H,3-7H2,1-2H3.
What are the key properties of 4-(3-nitro-4-octan-2-yloxyphenyl)phenol?
4-(3-nitro-4-octan-2-yloxyphenyl)phenol has a molecular weight of 343.42 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-4-octan-2-yloxyphenyl)phenol is sourced from PubChem (CID 22922930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).