2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

C25H26FNO4 — CID 23538357

IUPAC2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(NCC=C(C)C)c(F)c1
InChIInChI=1S/C25H26FNO4/c1-15(2)11-12-27-21-10-7-17(13-20(21)26)23-22(30-3)14-19(25(31-4)24(23)29)16-5-8-18(28)9-6-16/h5-11,13-14,27-29H,12H2,1-4H3
InChIKeyUTJLORAHEISISN-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.97
Rot. Bonds7

About 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol

2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (PubChem CID 23538357) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
PubChem CID23538357
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILESCOc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(NCC=C(C)C)c(F)c1
InChIInChI=1S/C25H26FNO4/c1-15(2)11-12-27-21-10-7-17(13-20(21)26)23-22(30-3)14-19(25(31-4)24(23)29)16-5-8-18(28)9-6-16/h5-11,13-14,27-29H,12H2,1-4H3
InChIKeyUTJLORAHEISISN-UHFFFAOYSA-N
XLogP5.97
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The IUPAC name of 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol (CID 23538357) is 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol.
What is the SMILES notation for 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The canonical SMILES for 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(NCC=C(C)C)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
The InChIKey is UTJLORAHEISISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-15(2)11-12-27-21-10-7-17(13-20(21)26)23-22(30-3)14-19(25(31-4)24(23)29)16-5-8-18(28)9-6-16/h5-11,13-14,27-29H,12H2,1-4H3.
What are the key properties of 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol?
2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol has a molecular weight of 423.48 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol is sourced from PubChem (CID 23538357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).