[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C22H25NO5 — CID 8888344

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C22H25NO5/c1-6-27-18-10-7-17(8-11-18)9-12-19(25)28-16(5)22(26)21-13(2)20(15(4)24)14(3)23-21/h7-12,16,23H,6H2,1-5H3/b12-9+/t16-/m0/s1
InChIKeyPUYFLUUIGYICPF-YHVDPYDOSA-N
MW383.44 g/mol
LogP4.06
Rot. Bonds8

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8888344) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8888344
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C22H25NO5/c1-6-27-18-10-7-17(8-11-18)9-12-19(25)28-16(5)22(26)21-13(2)20(15(4)24)14(3)23-21/h7-12,16,23H,6H2,1-5H3/b12-9+/t16-/m0/s1
InChIKeyPUYFLUUIGYICPF-YHVDPYDOSA-N
XLogP4.06
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8650801
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8650627
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597880
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8760521
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 46610561
ethyl 5-[(2S)-2-(4-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8580786
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-phenylsulfanylprop-2-enoate
CID 8628053
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8742360
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8744372
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665379

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 8888344) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is PUYFLUUIGYICPF-YHVDPYDOSA-N. The full InChI is InChI=1S/C22H25NO5/c1-6-27-18-10-7-17(8-11-18)9-12-19(25)28-16(5)22(26)21-13(2)20(15(4)24)14(3)23-21/h7-12,16,23H,6H2,1-5H3/b12-9+/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8888344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).