ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate

C23H22BrNO5 — CID 57332045

IUPACethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Br)cc2)N(Cc2ccccc2)C(=O)C1(O)CC(C)=O
InChIInChI=1S/C23H22BrNO5/c1-3-30-21(27)19-20(17-9-11-18(24)12-10-17)25(14-16-7-5-4-6-8-16)22(28)23(19,29)13-15(2)26/h4-12,29H,3,13-14H2,1-2H3
InChIKeyKDJZVVSMFXMTII-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.48
Rot. Bonds7

About ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate

ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate (PubChem CID 57332045) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate
PubChem CID57332045
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Nameethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(Br)cc2)N(Cc2ccccc2)C(=O)C1(O)CC(C)=O
InChIInChI=1S/C23H22BrNO5/c1-3-30-21(27)19-20(17-9-11-18(24)12-10-17)25(14-16-7-5-4-6-8-16)22(28)23(19,29)13-15(2)26/h4-12,29H,3,13-14H2,1-2H3
InChIKeyKDJZVVSMFXMTII-UHFFFAOYSA-N
XLogP3.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162807491
ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate
CID 175442187
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092
2-(4-acetyl-1-benzyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-N-(4-bromophenyl)acetamide
CID 15577957
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
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(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate (CID 57332045) is ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate is CCOC(=O)C1=C(c2ccc(Br)cc2)N(Cc2ccccc2)C(=O)C1(O)CC(C)=O.
What is the InChIKey of ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate?
The InChIKey is KDJZVVSMFXMTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5/c1-3-30-21(27)19-20(17-9-11-18(24)12-10-17)25(14-16-7-5-4-6-8-16)22(28)23(19,29)13-15(2)26/h4-12,29H,3,13-14H2,1-2H3.
What are the key properties of ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate?
ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate has a molecular weight of 472.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-4-(2-oxopropyl)pyrrole-3-carboxylate is sourced from PubChem (CID 57332045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).