[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate

C14H11NO4 — CID 4674121

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H11NO4/c16-8-10-3-5-11(6-4-10)14(18)19-9-13(17)12-2-1-7-15-12/h1-8,15H,9H2
InChIKeyGOASGCWMFGDKKV-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.87
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate (PubChem CID 4674121) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
PubChem CID4674121
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H11NO4/c16-8-10-3-5-11(6-4-10)14(18)19-9-13(17)12-2-1-7-15-12/h1-8,15H,9H2
InChIKeyGOASGCWMFGDKKV-UHFFFAOYSA-N
XLogP1.87
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate 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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 2126314
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
CID 3971198
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 3911088
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
CID 3959315
[2-oxo-2-(4-phenylphenyl)ethyl] 4-formylbenzoate
CID 2505227
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486425
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-formylbenzoate
CID 7669451

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate (CID 4674121) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate?
The InChIKey is GOASGCWMFGDKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-8-10-3-5-11(6-4-10)14(18)19-9-13(17)12-2-1-7-15-12/h1-8,15H,9H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate has a molecular weight of 257.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate is sourced from PubChem (CID 4674121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).