5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol

C28H26FNO5 — CID 23539184

IUPAC5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)cc2F)c(OC)c(O)c1-c1ccc(OCc2ccc(C)cc2)c(O)c1
InChIInChI=1S/C28H26FNO5/c1-16-4-6-17(7-5-16)15-35-24-11-8-18(12-23(24)31)26-25(33-2)14-21(28(34-3)27(26)32)20-10-9-19(30)13-22(20)29/h4-14,31-32H,15,30H2,1-3H3
InChIKeyHYXCGDONWSSFBB-UHFFFAOYSA-N
MW475.52 g/mol
LogP6.06
Rot. Bonds7

About 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol

5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol (PubChem CID 23539184) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol
PubChem CID23539184
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)cc2F)c(OC)c(O)c1-c1ccc(OCc2ccc(C)cc2)c(O)c1
InChIInChI=1S/C28H26FNO5/c1-16-4-6-17(7-5-16)15-35-24-11-8-18(12-23(24)31)26-25(33-2)14-21(28(34-3)27(26)32)20-10-9-19(30)13-22(20)29/h4-14,31-32H,15,30H2,1-3H3
InChIKeyHYXCGDONWSSFBB-UHFFFAOYSA-N
XLogP6.06
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.06
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-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol?
The IUPAC name of 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol (CID 23539184) is 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol.
What is the SMILES notation for 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol?
The canonical SMILES for 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol is COc1cc(-c2ccc(N)cc2F)c(OC)c(O)c1-c1ccc(OCc2ccc(C)cc2)c(O)c1.
What is the InChIKey of 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol?
The InChIKey is HYXCGDONWSSFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-16-4-6-17(7-5-16)15-35-24-11-8-18(12-23(24)31)26-25(33-2)14-21(28(34-3)27(26)32)20-10-9-19(30)13-22(20)29/h4-14,31-32H,15,30H2,1-3H3.
What are the key properties of 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol?
5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol has a molecular weight of 475.52 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-fluorophenyl)-2-[3-hydroxy-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxyphenol is sourced from PubChem (CID 23539184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).