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

C29H31FO8S — CID 23539288

IUPACmethyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCCC=C(C)C)c(F)c1
InChIInChI=1S/C29H31FO8S/c1-18(2)8-7-15-37-24-14-11-20(16-23(24)30)26-25(34-3)17-22(28(35-4)27(26)29(31)36-5)19-9-12-21(13-10-19)38-39(6,32)33/h8-14,16-17H,7,15H2,1-6H3
InChIKeyRDAWLDOJRGECSX-UHFFFAOYSA-N
MW558.62 g/mol
LogP6.04
Rot. Bonds11

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

methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (PubChem CID 23539288) has the molecular formula C29H31FO8S and a molecular weight of 558.62 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
PubChem CID23539288
Molecular FormulaC29H31FO8S
Molecular Weight558.62 g/mol
Exact Mass558.17
IUPAC Namemethyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCCC=C(C)C)c(F)c1
InChIInChI=1S/C29H31FO8S/c1-18(2)8-7-15-37-24-14-11-20(16-23(24)30)26-25(34-3)17-22(28(35-4)27(26)29(31)36-5)19-9-12-21(13-10-19)38-39(6,32)33/h8-14,16-17H,7,15H2,1-6H3
InChIKeyRDAWLDOJRGECSX-UHFFFAOYSA-N
XLogP6.04
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The IUPAC name of methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (CID 23539288) is methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The canonical SMILES for methyl 2-[3-fluoro-4-(4-methylpent-3-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(OCCC=C(C)C)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The InChIKey is RDAWLDOJRGECSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO8S/c1-18(2)8-7-15-37-24-14-11-20(16-23(24)30)26-25(34-3)17-22(28(35-4)27(26)29(31)36-5)19-9-12-21(13-10-19)38-39(6,32)33/h8-14,16-17H,7,15H2,1-6H3.
What are the key properties of methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate has a molecular weight of 558.62 g/mol, XLogP of 6.04, 11 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-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is sourced from PubChem (CID 23539288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).