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

C25H26FNO5 — CID 23539187

IUPAC5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)c(F)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C25H26FNO5/c1-14(2)9-10-32-21-8-6-16(12-20(21)28)23-22(30-3)13-17(25(31-4)24(23)29)15-5-7-19(27)18(26)11-15/h5-9,11-13,28-29H,10,27H2,1-4H3
InChIKeyZYSDCMLNYPZGSB-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.52
Rot. Bonds7

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

5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol (PubChem CID 23539187) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
PubChem CID23539187
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)c(F)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C25H26FNO5/c1-14(2)9-10-32-21-8-6-16(12-20(21)28)23-22(30-3)13-17(25(31-4)24(23)29)15-5-7-19(27)18(26)11-15/h5-9,11-13,28-29H,10,27H2,1-4H3
InChIKeyZYSDCMLNYPZGSB-UHFFFAOYSA-N
XLogP5.52
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.52
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'}

Analyze 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
The IUPAC name of 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol (CID 23539187) is 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol.
What is the SMILES notation for 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
The canonical SMILES for 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol is COc1cc(-c2ccc(N)c(F)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1.
What is the InChIKey of 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
The InChIKey is ZYSDCMLNYPZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-14(2)9-10-32-21-8-6-16(12-20(21)28)23-22(30-3)13-17(25(31-4)24(23)29)15-5-7-19(27)18(26)11-15/h5-9,11-13,28-29H,10,27H2,1-4H3.
What are the key properties of 5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol?
5-(4-amino-3-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol has a molecular weight of 439.48 g/mol, XLogP of 5.52, 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-fluorophenyl)-2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxyphenol is sourced from PubChem (CID 23539187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).