ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate

C22H21F2NO2 — CID 175949999

IUPACethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccc(F)cc2)[nH]c(-c2ccc(F)cc2)c1C
InChIInChI=1S/C22H21F2NO2/c1-3-27-20(26)13-12-19-14(2)21(15-4-8-17(23)9-5-15)25-22(19)16-6-10-18(24)11-7-16/h4-11,25H,3,12-13H2,1-2H3
InChIKeyYMQMLOIKDGZPJL-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.43
Rot. Bonds6

About ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate

ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate (PubChem CID 175949999) has the molecular formula C22H21F2NO2 and a molecular weight of 369.41 g/mol. Its IUPAC name is ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
PubChem CID175949999
Molecular FormulaC22H21F2NO2
Molecular Weight369.41 g/mol
Exact Mass369.15
IUPAC Nameethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccc(F)cc2)[nH]c(-c2ccc(F)cc2)c1C
InChIInChI=1S/C22H21F2NO2/c1-3-27-20(26)13-12-19-14(2)21(15-4-8-17(23)9-5-15)25-22(19)16-6-10-18(24)11-7-16/h4-11,25H,3,12-13H2,1-2H3
InChIKeyYMQMLOIKDGZPJL-UHFFFAOYSA-N
XLogP5.43
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-ethoxycarbonyl-4-fluoro-2-(4-fluorophenyl)-1H-pyrrol-3-yl]propanoic acid
CID 169229962
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628
ethyl 3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-methylphenyl]propanoate
CID 156728230
ethyl 3-(2,5-diphenyl-1H-pyrrol-3-yl)propanoate
CID 169229845
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
CID 19962357
ethyl 3-(2-bromo-3-fluoro-6-hydroxyphenyl)propanoate
CID 155580080
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate
CID 87950444

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate (CID 175949999) is ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate is CCOC(=O)CCc1c(-c2ccc(F)cc2)[nH]c(-c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is YMQMLOIKDGZPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO2/c1-3-27-20(26)13-12-19-14(2)21(15-4-8-17(23)9-5-15)25-22(19)16-6-10-18(24)11-7-16/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate?
ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 369.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,5-bis(4-fluorophenyl)-4-methyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 175949999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).