ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate

C24H26FNO4S — CID 68907315

IUPACethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate
SMILESCCOC(=O)C(CC)c1c(-c2ccccc2)c(S(C)(=O)=O)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H26FNO4S/c1-5-20(24(27)30-6-2)21-16(3)26(19-14-12-18(25)13-15-19)23(31(4,28)29)22(21)17-10-8-7-9-11-17/h7-15,20H,5-6H2,1-4H3
InChIKeySKWGCYPBHXHGRW-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.05
Rot. Bonds7

About ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate

ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate (PubChem CID 68907315) has the molecular formula C24H26FNO4S and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate
PubChem CID68907315
Molecular FormulaC24H26FNO4S
Molecular Weight443.54 g/mol
Exact Mass443.16
IUPAC Nameethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate
SMILESCCOC(=O)C(CC)c1c(-c2ccccc2)c(S(C)(=O)=O)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H26FNO4S/c1-5-20(24(27)30-6-2)21-16(3)26(19-14-12-18(25)13-15-19)23(31(4,28)29)22(21)17-10-8-7-9-11-17/h7-15,20H,5-6H2,1-4H3
InChIKeySKWGCYPBHXHGRW-UHFFFAOYSA-N
XLogP5.05
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate?
The IUPAC name of ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate (CID 68907315) is ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate.
What is the SMILES notation for ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate?
The canonical SMILES for ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate is CCOC(=O)C(CC)c1c(-c2ccccc2)c(S(C)(=O)=O)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate?
The InChIKey is SKWGCYPBHXHGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4S/c1-5-20(24(27)30-6-2)21-16(3)26(19-14-12-18(25)13-15-19)23(31(4,28)29)22(21)17-10-8-7-9-11-17/h7-15,20H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate?
ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate has a molecular weight of 443.54 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate is sourced from PubChem (CID 68907315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).