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

C26H26F3NO5 — CID 21049297

IUPAC5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C26H26F3NO5/c1-14(2)9-10-35-21-8-6-16(12-20(21)31)23-22(33-3)13-17(25(34-4)24(23)32)15-5-7-19(30)18(11-15)26(27,28)29/h5-9,11-13,31-32H,10,30H2,1-4H3
InChIKeyRNJHZXZJNXOIAK-UHFFFAOYSA-N
MW489.49 g/mol
LogP6.39
Rot. Bonds7

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

5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol (PubChem CID 21049297) has the molecular formula C26H26F3NO5 and a molecular weight of 489.49 g/mol. Its IUPAC name is 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
PubChem CID21049297
Molecular FormulaC26H26F3NO5
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Name5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C26H26F3NO5/c1-14(2)9-10-35-21-8-6-16(12-20(21)31)23-22(33-3)13-17(25(34-4)24(23)32)15-5-7-19(30)18(11-15)26(27,28)29/h5-9,11-13,31-32H,10,30H2,1-4H3
InChIKeyRNJHZXZJNXOIAK-UHFFFAOYSA-N
XLogP6.39
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
The IUPAC name of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol (CID 21049297) is 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol.
What is the SMILES notation for 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
The canonical SMILES for 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol is COc1cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1.
What is the InChIKey of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
The InChIKey is RNJHZXZJNXOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO5/c1-14(2)9-10-35-21-8-6-16(12-20(21)31)23-22(33-3)13-17(25(34-4)24(23)32)15-5-7-19(30)18(11-15)26(27,28)29/h5-9,11-13,31-32H,10,30H2,1-4H3.
What are the key properties of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
5-[4-amino-3-(trifluoromethyl)phenyl]-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol has a molecular weight of 489.49 g/mol, XLogP of 6.39, 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-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol is sourced from PubChem (CID 21049297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).