5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol

C28H26F3NO5 — CID 89362071

IUPAC5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol
SMILESC=C(/C=C\C(=C\O)OCc1ccccc1)c1c(OC)cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c1O
InChIInChI=1S/C28H26F3NO5/c1-17(9-11-20(15-33)37-16-18-7-5-4-6-8-18)25-24(35-2)14-21(27(36-3)26(25)34)19-10-12-23(32)22(13-19)28(29,30)31/h4-15,33-34H,1,16,32H2,2-3H3/b11-9-,20-15-
InChIKeyZPAZLXGAEYDOOO-LTRZPEHKSA-N
MW513.51 g/mol
LogP6.86
Rot. Bonds9

About 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol

5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol (PubChem CID 89362071) has the molecular formula C28H26F3NO5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol
PubChem CID89362071
Molecular FormulaC28H26F3NO5
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Name5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol
SMILESC=C(/C=C\C(=C\O)OCc1ccccc1)c1c(OC)cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c1O
InChIInChI=1S/C28H26F3NO5/c1-17(9-11-20(15-33)37-16-18-7-5-4-6-8-18)25-24(35-2)14-21(27(36-3)26(25)34)19-10-12-23(32)22(13-19)28(29,30)31/h4-15,33-34H,1,16,32H2,2-3H3/b11-9-,20-15-
InChIKeyZPAZLXGAEYDOOO-LTRZPEHKSA-N
XLogP6.86
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol?
The IUPAC name of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol (CID 89362071) is 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol.
What is the SMILES notation for 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol?
The canonical SMILES for 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol is C=C(/C=C\C(=C\O)OCc1ccccc1)c1c(OC)cc(-c2ccc(N)c(C(F)(F)F)c2)c(OC)c1O.
What is the InChIKey of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol?
The InChIKey is ZPAZLXGAEYDOOO-LTRZPEHKSA-N. The full InChI is InChI=1S/C28H26F3NO5/c1-17(9-11-20(15-33)37-16-18-7-5-4-6-8-18)25-24(35-2)14-21(27(36-3)26(25)34)19-10-12-23(32)22(13-19)28(29,30)31/h4-15,33-34H,1,16,32H2,2-3H3/b11-9-,20-15-.
What are the key properties of 5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol?
5-[4-amino-3-(trifluoromethyl)phenyl]-2-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol has a molecular weight of 513.51 g/mol, XLogP of 6.86, 9 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-[(3Z,5Z)-6-hydroxy-5-phenylmethoxyhexa-1,3,5-trien-2-yl]-3,6-dimethoxyphenol is sourced from PubChem (CID 89362071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).