ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate

C17H19NO2 — CID 90154758

IUPACethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC)c(-n2c(C)ccc2C)c1
InChIInChI=1S/C17H19NO2/c1-5-14-9-10-15(17(19)20-6-2)16(11-14)18-12(3)7-8-13(18)4/h5,7-11H,1,6H2,2-4H3
InChIKeyVAYATRFWODKGSY-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.91
Rot. Bonds4

About ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate

ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate (PubChem CID 90154758) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate
PubChem CID90154758
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC)c(-n2c(C)ccc2C)c1
InChIInChI=1S/C17H19NO2/c1-5-14-9-10-15(17(19)20-6-2)16(11-14)18-12(3)7-8-13(18)4/h5,7-11H,1,6H2,2-4H3
InChIKeyVAYATRFWODKGSY-UHFFFAOYSA-N
XLogP3.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
ethyl 5-ethenyl-2-oxo-1H-pyridine-3-carboxylate
CID 22897227
ethyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530988
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
ethyl 6-ethenyl-4-pyridin-4-ylquinoline-3-carboxylate
CID 69104066
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
methyl 5-ethenyl-2-methylbenzoate
CID 10702422
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
ethyl 5-amino-2-methoxybenzoate
CID 22180184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate?
The IUPAC name of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate (CID 90154758) is ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate.
What is the SMILES notation for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate?
The canonical SMILES for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate is C=Cc1ccc(C(=O)OCC)c(-n2c(C)ccc2C)c1.
What is the InChIKey of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate?
The InChIKey is VAYATRFWODKGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-5-14-9-10-15(17(19)20-6-2)16(11-14)18-12(3)7-8-13(18)4/h5,7-11H,1,6H2,2-4H3.
What are the key properties of ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate?
ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate has a molecular weight of 269.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethylpyrrol-1-yl)-4-ethenylbenzoate is sourced from PubChem (CID 90154758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).