ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate

C26H29NO4 — CID 134971309

IUPACethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(C(C)=O)cc2)C(C)(CC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H29NO4/c1-5-26(4)22(16-19-12-14-21(15-13-19)18(3)28)23(25(30)31-6-2)24(29)27(26)17-20-10-8-7-9-11-20/h7-15H,5-6,16-17H2,1-4H3
InChIKeyOCBYLLPZYAKDEC-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.50
Rot. Bonds8

About ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate

ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate (PubChem CID 134971309) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
PubChem CID134971309
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Nameethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(C(C)=O)cc2)C(C)(CC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H29NO4/c1-5-26(4)22(16-19-12-14-21(15-13-19)18(3)28)23(25(30)31-6-2)24(29)27(26)17-20-10-8-7-9-11-20/h7-15H,5-6,16-17H2,1-4H3
InChIKeyOCBYLLPZYAKDEC-UHFFFAOYSA-N
XLogP4.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 25162718
Quantacure ABQ
CID 22062597
Ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
CID 11654900
dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
dipropan-2-yl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187381
ditert-butyl (E)-2-[benzoyl(tert-butyl)carbamoyl]but-2-enedioate
CID 102187383
Methyl 3-[3-[benzyl-(3-ethoxy-3-oxopropanoyl)amino]-3-methylbut-1-ynyl]benzoate
CID 102251120
Ethyl 1-benzyl-4-[(3-methoxycarbonylphenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
CID 102251123
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
Ethyl 3-[[1-(4-acetylphenyl)-3-methylpent-1-yn-3-yl]-benzylamino]-3-oxopropanoate
CID 134971308
2-(Methacryloyloxy)ethyl(4-benzoylbenzyl) dimethyl ammonium bromide
CID 22142051
Prop-2-enyl 4-benzoyl-1-benzyl-2-methyl-3-oxopiperazine-2-carboxylate
CID 89317939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate (CID 134971309) is ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(Cc2ccc(C(C)=O)cc2)C(C)(CC)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
The InChIKey is OCBYLLPZYAKDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-5-26(4)22(16-19-12-14-21(15-13-19)18(3)28)23(25(30)31-6-2)24(29)27(26)17-20-10-8-7-9-11-20/h7-15H,5-6,16-17H2,1-4H3.
What are the key properties of ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-acetylphenyl)methyl]-1-benzyl-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 134971309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).