ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate

C19H19NO4 — CID 6479502

IUPACethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-24-19(23)18(22)13-17(21)11-10-16-9-6-12-20(16)14-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3/b11-10+
InChIKeyMGNPFVTUIUNTGW-ZHACJKMWSA-N
MW325.36 g/mol
LogP2.64
Rot. Bonds8

About ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate

ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate (PubChem CID 6479502) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate
PubChem CID6479502
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1
InChIInChI=1S/C19H19NO4/c1-2-24-19(23)18(22)13-17(21)11-10-16-9-6-12-20(16)14-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3/b11-10+
InChIKeyMGNPFVTUIUNTGW-ZHACJKMWSA-N
XLogP2.64
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-6-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278343
(E)-6-[1-(o-tolylmethyl)pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278345
(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278348
(E)-6-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278349
(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278352
(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxo-hex-5-enoic acid
CID 6479501
(E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 6479505
ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 6479506
ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoate
CID 85470605
4-O-[3-cyclopropyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] 1-O-methyl butanedioate
CID 16745590
[3-Butyl-7-methyl-6,8-dioxo-2-(2-pyridin-2-ylethyl)isoquinolin-7-yl] propanoate
CID 16745616
ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72710939

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate?
The IUPAC name of ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate (CID 6479502) is ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate.
What is the SMILES notation for ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate?
The canonical SMILES for ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate is CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1.
What is the InChIKey of ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate?
The InChIKey is MGNPFVTUIUNTGW-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-24-19(23)18(22)13-17(21)11-10-16-9-6-12-20(16)14-15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3/b11-10+.
What are the key properties of ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate?
ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate has a molecular weight of 325.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxohex-5-enoate is sourced from PubChem (CID 6479502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).