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

C29H26FNO8S — CID 23539329

IUPACmethyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccn2)c(F)c1
InChIInChI=1S/C29H26FNO8S/c1-35-25-16-22(18-8-11-21(12-9-18)39-40(4,33)34)28(36-2)27(29(32)37-3)26(25)19-10-13-24(23(30)15-19)38-17-20-7-5-6-14-31-20/h5-16H,17H2,1-4H3
InChIKeyTYUODLXZFSQNGU-UHFFFAOYSA-N
MW567.59 g/mol
LogP5.28
Rot. Bonds10

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

methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (PubChem CID 23539329) has the molecular formula C29H26FNO8S and a molecular weight of 567.59 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
PubChem CID23539329
Molecular FormulaC29H26FNO8S
Molecular Weight567.59 g/mol
Exact Mass567.14
IUPAC Namemethyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
SMILESCOC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccn2)c(F)c1
InChIInChI=1S/C29H26FNO8S/c1-35-25-16-22(18-8-11-21(12-9-18)39-40(4,33)34)28(36-2)27(29(32)37-3)26(25)19-10-13-24(23(30)15-19)38-17-20-7-5-6-14-31-20/h5-16H,17H2,1-4H3
InChIKeyTYUODLXZFSQNGU-UHFFFAOYSA-N
XLogP5.28
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The IUPAC name of methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate (CID 23539329) is methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The canonical SMILES for methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is COC(=O)c1c(OC)c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c1-c1ccc(OCc2ccccn2)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
The InChIKey is TYUODLXZFSQNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO8S/c1-35-25-16-22(18-8-11-21(12-9-18)39-40(4,33)34)28(36-2)27(29(32)37-3)26(25)19-10-13-24(23(30)15-19)38-17-20-7-5-6-14-31-20/h5-16H,17H2,1-4H3.
What are the key properties of methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate?
methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate has a molecular weight of 567.59 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate is sourced from PubChem (CID 23539329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).