methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate

C24H22FNO6S — CID 138470146

IUPACmethyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)OCc3ccc(F)cc3)cc2C(=O)OC)cc1
InChIInChI=1S/C24H22FNO6S/c1-3-17-6-11-21(12-7-17)33(29,30)26-15-19(14-22(26)24(28)31-2)8-13-23(27)32-16-18-4-9-20(25)10-5-18/h4-15H,3,16H2,1-2H3/b13-8+
InChIKeyCCKAJSMEJALFAJ-MDWZMJQESA-N
MW471.51 g/mol
LogP3.97
Rot. Bonds8

About methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate

methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate (PubChem CID 138470146) has the molecular formula C24H22FNO6S and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate
PubChem CID138470146
Molecular FormulaC24H22FNO6S
Molecular Weight471.51 g/mol
Exact Mass471.12
IUPAC Namemethyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate
SMILESCCc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)OCc3ccc(F)cc3)cc2C(=O)OC)cc1
InChIInChI=1S/C24H22FNO6S/c1-3-17-6-11-21(12-7-17)33(29,30)26-15-19(14-22(26)24(28)31-2)8-13-23(27)32-16-18-4-9-20(25)10-5-18/h4-15H,3,16H2,1-2H3/b13-8+
InChIKeyCCKAJSMEJALFAJ-MDWZMJQESA-N
XLogP3.97
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate (CID 138470146) is methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate is CCc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)OCc3ccc(F)cc3)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate?
The InChIKey is CCKAJSMEJALFAJ-MDWZMJQESA-N. The full InChI is InChI=1S/C24H22FNO6S/c1-3-17-6-11-21(12-7-17)33(29,30)26-15-19(14-22(26)24(28)31-2)8-13-23(27)32-16-18-4-9-20(25)10-5-18/h4-15H,3,16H2,1-2H3/b13-8+.
What are the key properties of methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate?
methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethylphenyl)sulfonyl-4-[(E)-3-[(4-fluorophenyl)methoxy]-3-oxoprop-1-enyl]pyrrole-2-carboxylate is sourced from PubChem (CID 138470146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).