5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol

C27H24FNO5 — CID 23539185

IUPAC5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)cc2F)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C27H24FNO5/c1-32-24-14-20(19-10-9-18(29)13-21(19)28)27(33-2)26(31)25(24)17-8-11-23(22(30)12-17)34-15-16-6-4-3-5-7-16/h3-14,30-31H,15,29H2,1-2H3
InChIKeyBBOOIABAGVXYKD-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.75
Rot. Bonds7

About 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol

5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23539185) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
PubChem CID23539185
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(N)cc2F)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C27H24FNO5/c1-32-24-14-20(19-10-9-18(29)13-21(19)28)27(33-2)26(31)25(24)17-8-11-23(22(30)12-17)34-15-16-6-4-3-5-7-16/h3-14,30-31H,15,29H2,1-2H3
InChIKeyBBOOIABAGVXYKD-UHFFFAOYSA-N
XLogP5.75
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.75
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-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol (CID 23539185) is 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc(N)cc2F)c(OC)c(O)c1-c1ccc(OCc2ccccc2)c(O)c1.
What is the InChIKey of 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is BBOOIABAGVXYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-32-24-14-20(19-10-9-18(29)13-21(19)28)27(33-2)26(31)25(24)17-8-11-23(22(30)12-17)34-15-16-6-4-3-5-7-16/h3-14,30-31H,15,29H2,1-2H3.
What are the key properties of 5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol?
5-(4-amino-2-fluorophenyl)-2-(3-hydroxy-4-phenylmethoxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 461.49 g/mol, XLogP of 5.75, 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-phenylmethoxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23539185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).