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

C26H28F2O4 — CID 141291769

IUPAC2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
SMILESCOC1=C(c2ccc(F)c(F)c2)Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1
InChIInChI=1S/C26H28F2O4/c1-14(2)6-9-17-23(29)18(10-7-15(3)4)26-19(24(17)30)13-22(31-5)25(32-26)16-8-11-20(27)21(28)12-16/h6-8,11-12,29-30H,9-10,13H2,1-5H3
InChIKeyUCPFHWMEKSVQFB-UHFFFAOYSA-N
MW442.50 g/mol
LogP6.34
Rot. Bonds6

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

2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol (PubChem CID 141291769) has the molecular formula C26H28F2O4 and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
PubChem CID141291769
Molecular FormulaC26H28F2O4
Molecular Weight442.50 g/mol
Exact Mass442.20
IUPAC Name2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
SMILESCOC1=C(c2ccc(F)c(F)c2)Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1
InChIInChI=1S/C26H28F2O4/c1-14(2)6-9-17-23(29)18(10-7-15(3)4)26-19(24(17)30)13-22(31-5)25(32-26)16-8-11-20(27)21(28)12-16/h6-8,11-12,29-30H,9-10,13H2,1-5H3
InChIKeyUCPFHWMEKSVQFB-UHFFFAOYSA-N
XLogP6.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
The IUPAC name of 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol (CID 141291769) is 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol is COC1=C(c2ccc(F)c(F)c2)Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
The InChIKey is UCPFHWMEKSVQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O4/c1-14(2)6-9-17-23(29)18(10-7-15(3)4)26-19(24(17)30)13-22(31-5)25(32-26)16-8-11-20(27)21(28)12-16/h6-8,11-12,29-30H,9-10,13H2,1-5H3.
What are the key properties of 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol has a molecular weight of 442.50 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol is sourced from PubChem (CID 141291769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).