2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol

C24H15F3N2O6 — CID 139934179

IUPAC2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol
SMILESO=[N+]([O-])c1cc(C(c2ccc(O)c([N+](=O)[O-])c2)(c2ccc3ccccc3c2)C(F)(F)F)ccc1O
InChIInChI=1S/C24H15F3N2O6/c25-24(26,27)23(17-7-9-21(30)19(12-17)28(32)33,18-8-10-22(31)20(13-18)29(34)35)16-6-5-14-3-1-2-4-15(14)11-16/h1-13,30-31H
InChIKeyKSRCOOPBGWHYNE-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.96
Rot. Bonds5

About 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol

2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol (PubChem CID 139934179) has the molecular formula C24H15F3N2O6 and a molecular weight of 484.39 g/mol. Its IUPAC name is 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol.

Molecular Properties

Compound Name2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol
PubChem CID139934179
Molecular FormulaC24H15F3N2O6
Molecular Weight484.39 g/mol
Exact Mass484.09
IUPAC Name2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol
SMILESO=[N+]([O-])c1cc(C(c2ccc(O)c([N+](=O)[O-])c2)(c2ccc3ccccc3c2)C(F)(F)F)ccc1O
InChIInChI=1S/C24H15F3N2O6/c25-24(26,27)23(17-7-9-21(30)19(12-17)28(32)33,18-8-10-22(31)20(13-18)29(34)35)16-6-5-14-3-1-2-4-15(14)11-16/h1-13,30-31H
InChIKeyKSRCOOPBGWHYNE-UHFFFAOYSA-N
XLogP5.96
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(3-tert-butylphenyl)-2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)ethyl]-2-nitrophenol
CID 141179078
3-nitronaphthalen-2-ol
CID 15859501
4-[2-[4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]phenyl]propan-2-yl]-2-nitrophenol
CID 19356840
2-nitro-4-phenylphenol
CID 13447
6-(4-hydroxy-3-nitrophenyl)naphthalen-2-ol
CID 71089393
4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
CID 139610575
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
ethane;2-nitro-4-phenylphenol
CID 142062484
4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol
CID 154400652
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-(1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropan-2-yl)naphthalene
CID 164898429
2-nitro-4-phenoxyphenol
CID 10775849

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol?
The IUPAC name of 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol (CID 139934179) is 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol.
What is the SMILES notation for 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol?
The canonical SMILES for 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol is O=[N+]([O-])c1cc(C(c2ccc(O)c([N+](=O)[O-])c2)(c2ccc3ccccc3c2)C(F)(F)F)ccc1O.
What is the InChIKey of 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol?
The InChIKey is KSRCOOPBGWHYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O6/c25-24(26,27)23(17-7-9-21(30)19(12-17)28(32)33,18-8-10-22(31)20(13-18)29(34)35)16-6-5-14-3-1-2-4-15(14)11-16/h1-13,30-31H.
What are the key properties of 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol?
2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol has a molecular weight of 484.39 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[2,2,2-trifluoro-1-(4-hydroxy-3-nitrophenyl)-1-naphthalen-2-ylethyl]phenol is sourced from PubChem (CID 139934179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).