methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate

C28H29FO8S — CID 23539298

IUPACmethyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(F)c1
InChIInChI=1S/C28H29FO8S/c1-17(2)13-14-36-23-12-9-19(15-22(23)29)25-24(33-3)16-21(27(34-4)26(25)28(30)35-5)18-7-10-20(11-8-18)37-38(6,31)32/h7-13,15-16H,14H2,1-6H3
InChIKeyVHNQUSLOTDRLBE-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.65
Rot. Bonds10

About methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate

methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (PubChem CID 23539298) has the molecular formula C28H29FO8S and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
PubChem CID23539298
Molecular FormulaC28H29FO8S
Molecular Weight544.60 g/mol
Exact Mass544.16
IUPAC Namemethyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(F)c1
InChIInChI=1S/C28H29FO8S/c1-17(2)13-14-36-23-12-9-19(15-22(23)29)25-24(33-3)16-21(27(34-4)26(25)28(30)35-5)18-7-10-20(11-8-18)37-38(6,31)32/h7-13,15-16H,14H2,1-6H3
InChIKeyVHNQUSLOTDRLBE-UHFFFAOYSA-N
XLogP5.65
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate 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 methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The IUPAC name of methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (CID 23539298) is methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The canonical SMILES for methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is COC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCC=C(C)C)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The InChIKey is VHNQUSLOTDRLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO8S/c1-17(2)13-14-36-23-12-9-19(15-22(23)29)25-24(33-3)16-21(27(34-4)26(25)28(30)35-5)18-7-10-20(11-8-18)37-38(6,31)32/h7-13,15-16H,14H2,1-6H3.
What are the key properties of methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate has a molecular weight of 544.60 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is sourced from PubChem (CID 23539298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).