2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol

C23H20F3NO5 — CID 127028233

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol
SMILESCOc1cc(CC(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H20F3NO5/c1-31-21-12-17(19(27(29)30)13-22(21)32-2)11-20(28)16-5-3-14(4-6-16)15-7-9-18(10-8-15)23(24,25)26/h3-10,12-13,20,28H,11H2,1-2H3
InChIKeyMUGPMBAAWSQHCX-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.57
Rot. Bonds7

About 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol

2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol (PubChem CID 127028233) has the molecular formula C23H20F3NO5 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol
PubChem CID127028233
Molecular FormulaC23H20F3NO5
Molecular Weight447.41 g/mol
Exact Mass447.13
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol
SMILESCOc1cc(CC(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H20F3NO5/c1-31-21-12-17(19(27(29)30)13-22(21)32-2)11-20(28)16-5-3-14(4-6-16)15-7-9-18(10-8-15)23(24,25)26/h3-10,12-13,20,28H,11H2,1-2H3
InChIKeyMUGPMBAAWSQHCX-UHFFFAOYSA-N
XLogP5.57
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol (CID 127028233) is 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol is COc1cc(CC(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol?
The InChIKey is MUGPMBAAWSQHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5/c1-31-21-12-17(19(27(29)30)13-22(21)32-2)11-20(28)16-5-3-14(4-6-16)15-7-9-18(10-8-15)23(24,25)26/h3-10,12-13,20,28H,11H2,1-2H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol?
2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol has a molecular weight of 447.41 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol is sourced from PubChem (CID 127028233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).