ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

C22H22BrNO3 — CID 67179769

IUPACethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrNO3/c1-3-27-22(25)15-11-19-10-14-21(16-4-12-20(26-2)13-5-16)24(19)18-8-6-17(23)7-9-18/h4-10,12-14H,3,11,15H2,1-2H3
InChIKeyPIYJYTHPXAZYAY-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.41
Rot. Bonds7

About ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (PubChem CID 67179769) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
PubChem CID67179769
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Nameethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H22BrNO3/c1-3-27-22(25)15-11-19-10-14-21(16-4-12-20(26-2)13-5-16)24(19)18-8-6-17(23)7-9-18/h4-10,12-14H,3,11,15H2,1-2H3
InChIKeyPIYJYTHPXAZYAY-UHFFFAOYSA-N
XLogP5.41
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.41
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 ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (CID 67179769) is ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The InChIKey is PIYJYTHPXAZYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-3-27-22(25)15-11-19-10-14-21(16-4-12-20(26-2)13-5-16)24(19)18-8-6-17(23)7-9-18/h4-10,12-14H,3,11,15H2,1-2H3.
What are the key properties of ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate has a molecular weight of 428.33 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-bromophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 67179769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).