ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate

C20H21NO3 — CID 135079312

IUPACethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate
SMILESC#CC(OCc1ccccc1)c1cc(C(=O)OCC)n(C)c1C=C
InChIInChI=1S/C20H21NO3/c1-5-17-16(13-18(21(17)4)20(22)23-7-3)19(6-2)24-14-15-11-9-8-10-12-15/h2,5,8-13,19H,1,7,14H2,3-4H3
InChIKeyZJDPXHZPVSELQV-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.74
Rot. Bonds7

About ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate

ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate (PubChem CID 135079312) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate
PubChem CID135079312
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate
SMILESC#CC(OCc1ccccc1)c1cc(C(=O)OCC)n(C)c1C=C
InChIInChI=1S/C20H21NO3/c1-5-17-16(13-18(21(17)4)20(22)23-7-3)19(6-2)24-14-15-11-9-8-10-12-15/h2,5,8-13,19H,1,7,14H2,3-4H3
InChIKeyZJDPXHZPVSELQV-UHFFFAOYSA-N
XLogP3.74
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate (CID 135079312) is ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate is C#CC(OCc1ccccc1)c1cc(C(=O)OCC)n(C)c1C=C.
What is the InChIKey of ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate?
The InChIKey is ZJDPXHZPVSELQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-5-17-16(13-18(21(17)4)20(22)23-7-3)19(6-2)24-14-15-11-9-8-10-12-15/h2,5,8-13,19H,1,7,14H2,3-4H3.
What are the key properties of ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate?
ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethenyl-1-methyl-4-(1-phenylmethoxyprop-2-ynyl)pyrrole-2-carboxylate is sourced from PubChem (CID 135079312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).