[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C21H22N2O5 — CID 2609885

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H22N2O5/c1-12-19(14(3)24)13(2)22-20(12)18(26)11-28-21(27)17(23-15(4)25)10-16-8-6-5-7-9-16/h5-10,22H,11H2,1-4H3,(H,23,25)/b17-10-
InChIKeyLDUPESZJFPNPDM-YVLHZVERSA-N
MW382.42 g/mol
LogP2.74
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 2609885) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID2609885
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H22N2O5/c1-12-19(14(3)24)13(2)22-20(12)18(26)11-28-21(27)17(23-15(4)25)10-16-8-6-5-7-9-16/h5-10,22H,11H2,1-4H3,(H,23,25)/b17-10-
InChIKeyLDUPESZJFPNPDM-YVLHZVERSA-N
XLogP2.74
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 2609885) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is LDUPESZJFPNPDM-YVLHZVERSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-12-19(14(3)24)13(2)22-20(12)18(26)11-28-21(27)17(23-15(4)25)10-16-8-6-5-7-9-16/h5-10,22H,11H2,1-4H3,(H,23,25)/b17-10-.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 2609885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).