3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

C25H21ClFNO3S — CID 10504537

IUPAC3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1c(COc2ccc(Cl)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C25H21ClFNO3S/c1-17-19(16-31-23-11-5-20(26)6-12-23)15-25(28(17)22-9-7-21(27)8-10-22)18-3-13-24(14-4-18)32(2,29)30/h3-15H,16H2,1-2H3
InChIKeyCMIBLDCMENOSKH-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.23
Rot. Bonds6

About 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10504537) has the molecular formula C25H21ClFNO3S and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID10504537
Molecular FormulaC25H21ClFNO3S
Molecular Weight469.97 g/mol
Exact Mass469.09
IUPAC Name3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1c(COc2ccc(Cl)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C25H21ClFNO3S/c1-17-19(16-31-23-11-5-20(26)6-12-23)15-25(28(17)22-9-7-21(27)8-10-22)18-3-13-24(14-4-18)32(2,29)30/h3-15H,16H2,1-2H3
InChIKeyCMIBLDCMENOSKH-UHFFFAOYSA-N
XLogP6.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 10504537) is 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is Cc1c(COc2ccc(Cl)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is CMIBLDCMENOSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO3S/c1-17-19(16-31-23-11-5-20(26)6-12-23)15-25(28(17)22-9-7-21(27)8-10-22)18-3-13-24(14-4-18)32(2,29)30/h3-15H,16H2,1-2H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 469.97 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10504537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).