ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H24N2O5 — CID 27902152

IUPACethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C21H24N2O5/c1-5-27-17(24)12-9-15-7-10-16(11-8-15)23-20(25)19-13(3)18(14(4)22-19)21(26)28-6-2/h7-12,22H,5-6H2,1-4H3,(H,23,25)/b12-9+
InChIKeyZLKPAYMCWSNSLQ-FMIVXFBMSA-N
MW384.43 g/mol
LogP3.64
Rot. Bonds7

About ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 27902152) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID27902152
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C21H24N2O5/c1-5-27-17(24)12-9-15-7-10-16(11-8-15)23-20(25)19-13(3)18(14(4)22-19)21(26)28-6-2/h7-12,22H,5-6H2,1-4H3,(H,23,25)/b12-9+
InChIKeyZLKPAYMCWSNSLQ-FMIVXFBMSA-N
XLogP3.64
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl (E)-3-[4-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]prop-2-enoate
CID 94136409
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
ethyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 26173698
diethyl 3-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrrole-2,4-dicarboxylate
CID 10089768
ethyl 5-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17414941
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
ethyl 2,4-dimethyl-5-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55493848
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 27902152) is ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)/C=C/c1ccc(NC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)cc1.
What is the InChIKey of ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZLKPAYMCWSNSLQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-27-17(24)12-9-15-7-10-16(11-8-15)23-20(25)19-13(3)18(14(4)22-19)21(26)28-6-2/h7-12,22H,5-6H2,1-4H3,(H,23,25)/b12-9+.
What are the key properties of ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27902152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).