ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

C24H26FNO5S — CID 44569087

IUPACethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H26FNO5S/c1-5-30-23(24(27)31-6-2)21-15-22(17-10-12-20(13-11-17)32(4,28)29)26(16(21)3)19-9-7-8-18(25)14-19/h7-15,23H,5-6H2,1-4H3
InChIKeyASPRDSYVTZWITC-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.64
Rot. Bonds8

About ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 44569087) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID44569087
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Nameethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C24H26FNO5S/c1-5-30-23(24(27)31-6-2)21-15-22(17-10-12-20(13-11-17)32(4,28)29)26(16(21)3)19-9-7-8-18(25)14-19/h7-15,23H,5-6H2,1-4H3
InChIKeyASPRDSYVTZWITC-UHFFFAOYSA-N
XLogP4.64
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid 1-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl ester
CID 9909016
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
ethyl 2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-acetate
CID 11476820
ethyl 2-(2-methyl-5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-pyrrol-3-yl)acetate
CID 11749869
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23634642
ethyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetate
CID 23634883
1-(3-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-Pyrrole-3-acetic acid ethyl ester
CID 23634884
Ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23635010
Propan-2-yl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 23729118
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate
CID 25141402
Isopropyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-phenyl-1H-pyrrole-3-acetate
CID 44138220
ethyl 2-methyl-1-(4-methylphenyl)-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-acetate
CID 44400316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 44569087) is ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is CCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is ASPRDSYVTZWITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-5-30-23(24(27)31-6-2)21-15-22(17-10-12-20(13-11-17)32(4,28)29)26(16(21)3)19-9-7-8-18(25)14-19/h7-15,23H,5-6H2,1-4H3.
What are the key properties of ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 459.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 44569087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).