5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol

C28H24F3NO5 — CID 23539190

IUPAC5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C28H24F3NO5/c1-35-24-14-19(17-8-10-21(32)20(12-17)28(29,30)31)27(36-2)26(34)25(24)18-9-11-23(22(33)13-18)37-15-16-6-4-3-5-7-16/h3-14,33-34H,15,32H2,1-2H3
InChIKeyABZGWFUDVQESIX-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.63
Rot. Bonds7

About 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol

5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23539190) has the molecular formula C28H24F3NO5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
PubChem CID23539190
Molecular FormulaC28H24F3NO5
Molecular Weight511.50 g/mol
Exact Mass511.16
IUPAC Name5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C28H24F3NO5/c1-35-24-14-19(17-8-10-21(32)20(12-17)28(29,30)31)27(36-2)26(34)25(24)18-9-11-23(22(33)13-18)37-15-16-6-4-3-5-7-16/h3-14,33-34H,15,32H2,1-2H3
InChIKeyABZGWFUDVQESIX-UHFFFAOYSA-N
XLogP6.63
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol (CID 23539190) is 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1.
What is the InChIKey of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is ABZGWFUDVQESIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5/c1-35-24-14-19(17-8-10-21(32)20(12-17)28(29,30)31)27(36-2)26(34)25(24)18-9-11-23(22(33)13-18)37-15-16-6-4-3-5-7-16/h3-14,33-34H,15,32H2,1-2H3.
What are the key properties of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 511.50 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).