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

C29H25FO7S — CID 21049301

IUPAC[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c2c(c1-c1ccc(OCc3ccccc3)c(F)c1)OCCO2
InChIInChI=1S/C29H25FO7S/c1-33-26-17-23(20-8-11-22(12-9-20)37-38(2,31)32)28-29(35-15-14-34-28)27(26)21-10-13-25(24(30)16-21)36-18-19-6-4-3-5-7-19/h3-13,16-17H,14-15,18H2,1-2H3
InChIKeyFONJPIAUIPGLKS-UHFFFAOYSA-N
MW536.58 g/mol
LogP5.86
Rot. Bonds8

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

[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate (PubChem CID 21049301) has the molecular formula C29H25FO7S and a molecular weight of 536.58 g/mol. Its IUPAC name is [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
PubChem CID21049301
Molecular FormulaC29H25FO7S
Molecular Weight536.58 g/mol
Exact Mass536.13
IUPAC Name[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c2c(c1-c1ccc(OCc3ccccc3)c(F)c1)OCCO2
InChIInChI=1S/C29H25FO7S/c1-33-26-17-23(20-8-11-22(12-9-20)37-38(2,31)32)28-29(35-15-14-34-28)27(26)21-10-13-25(24(30)16-21)36-18-19-6-4-3-5-7-19/h3-13,16-17H,14-15,18H2,1-2H3
InChIKeyFONJPIAUIPGLKS-UHFFFAOYSA-N
XLogP5.86
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate (CID 21049301) is [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c2c(c1-c1ccc(OCc3ccccc3)c(F)c1)OCCO2.
What is the InChIKey of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
The InChIKey is FONJPIAUIPGLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FO7S/c1-33-26-17-23(20-8-11-22(12-9-20)37-38(2,31)32)28-29(35-15-14-34-28)27(26)21-10-13-25(24(30)16-21)36-18-19-6-4-3-5-7-19/h3-13,16-17H,14-15,18H2,1-2H3.
What are the key properties of [4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate?
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate has a molecular weight of 536.58 g/mol, XLogP of 5.86, 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-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 21049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).