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

C31H29FO8S — CID 23539276

IUPACmethyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C31H29FO8S/c1-19-6-8-20(9-7-19)18-39-26-15-12-22(16-25(26)32)28-27(36-2)17-24(30(37-3)29(28)31(33)38-4)21-10-13-23(14-11-21)40-41(5,34)35/h6-17H,18H2,1-5H3
InChIKeyCVKGXQPFQGFDLX-UHFFFAOYSA-N
MW580.63 g/mol
LogP6.19
Rot. Bonds10

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

methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (PubChem CID 23539276) has the molecular formula C31H29FO8S and a molecular weight of 580.63 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
PubChem CID23539276
Molecular FormulaC31H29FO8S
Molecular Weight580.63 g/mol
Exact Mass580.16
IUPAC Namemethyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C31H29FO8S/c1-19-6-8-20(9-7-19)18-39-26-15-12-22(16-25(26)32)28-27(36-2)17-24(30(37-3)29(28)31(33)38-4)21-10-13-23(14-11-21)40-41(5,34)35/h6-17H,18H2,1-5H3
InChIKeyCVKGXQPFQGFDLX-UHFFFAOYSA-N
XLogP6.19
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The IUPAC name of methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (CID 23539276) is methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The canonical SMILES for methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is COC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccc(C)cc2)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The InChIKey is CVKGXQPFQGFDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FO8S/c1-19-6-8-20(9-7-19)18-39-26-15-12-22(16-25(26)32)28-27(36-2)17-24(30(37-3)29(28)31(33)38-4)21-10-13-23(14-11-21)40-41(5,34)35/h6-17H,18H2,1-5H3.
What are the key properties of methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate has a molecular weight of 580.63 g/mol, XLogP of 6.19, 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-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is sourced from PubChem (CID 23539276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).