2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol

C25H26F2O4 — CID 141445640

IUPAC2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)CC(O)=C(c1ccc(F)c(F)c1)O2
InChIInChI=1S/C25H26F2O4/c1-13(2)5-8-16-22(29)17(9-6-14(3)4)25-18(23(16)30)12-21(28)24(31-25)15-7-10-19(26)20(27)11-15/h5-7,10-11,28-30H,8-9,12H2,1-4H3
InChIKeyHSOBRKPMXIBYJZ-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.26
Rot. Bonds5

About 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol

2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol (PubChem CID 141445640) has the molecular formula C25H26F2O4 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol
PubChem CID141445640
Molecular FormulaC25H26F2O4
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)CC(O)=C(c1ccc(F)c(F)c1)O2
InChIInChI=1S/C25H26F2O4/c1-13(2)5-8-16-22(29)17(9-6-14(3)4)25-18(23(16)30)12-21(28)24(31-25)15-7-10-19(26)20(27)11-15/h5-7,10-11,28-30H,8-9,12H2,1-4H3
InChIKeyHSOBRKPMXIBYJZ-UHFFFAOYSA-N
XLogP6.26
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
CID 141291769
2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
CID 141291782
2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57404695
1,3-difluoro-5-(4-methylphenyl)-2-[(2E,4Z)-3,4,5-trifluoro-7-methylocta-2,4,6-trienyl]benzene
CID 134254273
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 139750917
5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 25224570
5-(2-ethenyl-6-fluorophenyl)-3-methoxy-2-(3-methylbut-2-enyl)phenol
CID 141326802
1,2,3,4,5-pentafluoro-6-(3-methylbut-2-enyl)benzene
CID 11253334
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
[4-(3,4-difluorophenyl)-2,6-dimethylphenyl]methanol
CID 172876855
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol?
The IUPAC name of 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol (CID 141445640) is 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol.
What is the SMILES notation for 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol?
The canonical SMILES for 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol is CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)CC(O)=C(c1ccc(F)c(F)c1)O2.
What is the InChIKey of 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol?
The InChIKey is HSOBRKPMXIBYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O4/c1-13(2)5-8-16-22(29)17(9-6-14(3)4)25-18(23(16)30)12-21(28)24(31-25)15-7-10-19(26)20(27)11-15/h5-7,10-11,28-30H,8-9,12H2,1-4H3.
What are the key properties of 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol?
2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol has a molecular weight of 428.48 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol is sourced from PubChem (CID 141445640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).