ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate

C28H25BrN2O5 — CID 3995041

IUPACethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1
InChIInChI=1S/C28H25BrN2O5/c1-3-35-27(33)19-7-13-22(14-8-19)30-24-17-25(18-5-11-21(29)12-6-18)31(26(24)32)23-15-9-20(10-16-23)28(34)36-4-2/h5-17,25,30H,3-4H2,1-2H3
InChIKeyPOQASYYYFNQJRH-UHFFFAOYSA-N
MW549.42 g/mol
LogP5.89
Rot. Bonds8

About ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate

ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate (PubChem CID 3995041) has the molecular formula C28H25BrN2O5 and a molecular weight of 549.42 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
PubChem CID3995041
Molecular FormulaC28H25BrN2O5
Molecular Weight549.42 g/mol
Exact Mass548.09
IUPAC Nameethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1
InChIInChI=1S/C28H25BrN2O5/c1-3-35-27(33)19-7-13-22(14-8-19)30-24-17-25(18-5-11-21(29)12-6-18)31(26(24)32)23-15-9-20(10-16-23)28(34)36-4-2/h5-17,25,30H,3-4H2,1-2H3
InChIKeyPOQASYYYFNQJRH-UHFFFAOYSA-N
XLogP5.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.42
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3300
CID 3300
CID 1915327
CID 1915327
CID 2233747
CID 2233747
CID 2338850
CID 2338850
CID 2969765
CID 2969765
CID 7654095
CID 7654095
CID 600165
CID 600165
CID 605044
CID 605044
CID 2936647
CID 2936647
CID 4027768
CID 4027768
CID 4281974
CID 4281974
CID 799677
CID 799677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate (CID 3995041) is ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate is CCOC(=O)c1ccc(NC2=CC(c3ccc(Br)cc3)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
The InChIKey is POQASYYYFNQJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O5/c1-3-35-27(33)19-7-13-22(14-8-19)30-24-17-25(18-5-11-21(29)12-6-18)31(26(24)32)23-15-9-20(10-16-23)28(34)36-4-2/h5-17,25,30H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate?
ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate has a molecular weight of 549.42 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromophenyl)-1-(4-ethoxycarbonylphenyl)-5-oxo-2H-pyrrol-4-yl]amino]benzoate is sourced from PubChem (CID 3995041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).