[4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate

C27H27FO7S — CID 21049300

IUPAC[4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c2c(c1-c1ccc(OCC=C(C)C)c(F)c1)OCCO2
InChIInChI=1S/C27H27FO7S/c1-17(2)11-12-32-23-10-7-19(15-22(23)28)25-24(31-3)16-21(26-27(25)34-14-13-33-26)18-5-8-20(9-6-18)35-36(4,29)30/h5-11,15-16H,12-14H2,1-4H3
InChIKeyRKZCYFJRQKZPCD-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.62
Rot. Bonds8

About [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate

[4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate (PubChem CID 21049300) has the molecular formula C27H27FO7S and a molecular weight of 514.57 g/mol. Its IUPAC name is [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
PubChem CID21049300
Molecular FormulaC27H27FO7S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name[4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c2c(c1-c1ccc(OCC=C(C)C)c(F)c1)OCCO2
InChIInChI=1S/C27H27FO7S/c1-17(2)11-12-32-23-10-7-19(15-22(23)28)25-24(31-3)16-21(26-27(25)34-14-13-33-26)18-5-8-20(9-6-18)35-36(4,29)30/h5-11,15-16H,12-14H2,1-4H3
InChIKeyRKZCYFJRQKZPCD-UHFFFAOYSA-N
XLogP5.62
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate (CID 21049300) is [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c2c(c1-c1ccc(OCC=C(C)C)c(F)c1)OCCO2.
What is the InChIKey of [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
The InChIKey is RKZCYFJRQKZPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO7S/c1-17(2)11-12-32-23-10-7-19(15-22(23)28)25-24(31-3)16-21(26-27(25)34-14-13-33-26)18-5-8-20(9-6-18)35-36(4,29)30/h5-11,15-16H,12-14H2,1-4H3.
What are the key properties of [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
[4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate has a molecular weight of 514.57 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 21049300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).