ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate

C23H23NO3 — CID 46177233

IUPACethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate
SMILESC=C(C1=C(C)CN(Cc2ccccc2)C1=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H23NO3/c1-4-27-23(26)20-12-10-19(11-13-20)17(3)21-16(2)14-24(22(21)25)15-18-8-6-5-7-9-18/h5-13H,3-4,14-15H2,1-2H3
InChIKeyZNHVJSTULNXSLV-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.24
Rot. Bonds6

About ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate

ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate (PubChem CID 46177233) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate
PubChem CID46177233
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nameethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate
SMILESC=C(C1=C(C)CN(Cc2ccccc2)C1=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H23NO3/c1-4-27-23(26)20-12-10-19(11-13-20)17(3)21-16(2)14-24(22(21)25)15-18-8-6-5-7-9-18/h5-13H,3-4,14-15H2,1-2H3
InChIKeyZNHVJSTULNXSLV-UHFFFAOYSA-N
XLogP4.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(Propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9118332
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
2-benzamidoethyl Benzoate
CID 5131781
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Elucaine
CID 32331
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
(2S,3S)-3-{4-[4-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895833
4-(2-((R)-2-((S,E)-3-hydroxy-4-(3-(methoxymethyl)phenyl)but-1-enyl)-5-oxopyrrolidin-1-yl)ethyl)benzoic acid
CID 11339240
benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2366548
[2-(Azepan-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 2433412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate?
The IUPAC name of ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate (CID 46177233) is ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate?
The canonical SMILES for ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate is C=C(C1=C(C)CN(Cc2ccccc2)C1=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate?
The InChIKey is ZNHVJSTULNXSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-4-27-23(26)20-12-10-19(11-13-20)17(3)21-16(2)14-24(22(21)25)15-18-8-6-5-7-9-18/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate?
ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate has a molecular weight of 361.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-benzyl-3-methyl-5-oxo-2H-pyrrol-4-yl)ethenyl]benzoate is sourced from PubChem (CID 46177233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).