4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol

C25H26FNO5 — CID 23538956

IUPAC4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol
SMILESCOc1cc(-c2ccc(NCC=C(C)C)c(F)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C25H26FNO5/c1-14(2)9-10-27-19-7-5-15(11-18(19)26)17-13-22(31-3)23(24(30)25(17)32-4)16-6-8-20(28)21(29)12-16/h5-9,11-13,27-30H,10H2,1-4H3
InChIKeyOSKFUBIWIGMBNO-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.67
Rot. Bonds7

About 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol

4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol (PubChem CID 23538956) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol
PubChem CID23538956
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol
SMILESCOc1cc(-c2ccc(NCC=C(C)C)c(F)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1
InChIInChI=1S/C25H26FNO5/c1-14(2)9-10-27-19-7-5-15(11-18(19)26)17-13-22(31-3)23(24(30)25(17)32-4)16-6-8-20(28)21(29)12-16/h5-9,11-13,27-30H,10H2,1-4H3
InChIKeyOSKFUBIWIGMBNO-UHFFFAOYSA-N
XLogP5.67
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol?
The IUPAC name of 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol (CID 23538956) is 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol is COc1cc(-c2ccc(NCC=C(C)C)c(F)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1.
What is the InChIKey of 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol?
The InChIKey is OSKFUBIWIGMBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-14(2)9-10-27-19-7-5-15(11-18(19)26)17-13-22(31-3)23(24(30)25(17)32-4)16-6-8-20(28)21(29)12-16/h5-9,11-13,27-30H,10H2,1-4H3.
What are the key properties of 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol?
4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol has a molecular weight of 439.48 g/mol, XLogP of 5.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-(3-methylbut-2-enylamino)phenyl]-2-hydroxy-3,6-dimethoxyphenyl]benzene-1,2-diol is sourced from PubChem (CID 23538956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).