ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate

C18H18N2O2 — CID 169091392

IUPACethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(-c3ccccn3)cc2)=CN1
InChIInChI=1S/C18H18N2O2/c1-2-22-18(21)17-11-15(12-20-17)13-6-8-14(9-7-13)16-5-3-4-10-19-16/h3-10,12,17,20H,2,11H2,1H3
InChIKeyRNQJQCLMMSYTDO-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.01
Rot. Bonds4

About ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate

ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 169091392) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID169091392
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(-c3ccccn3)cc2)=CN1
InChIInChI=1S/C18H18N2O2/c1-2-22-18(21)17-11-15(12-20-17)13-6-8-14(9-7-13)16-5-3-4-10-19-16/h3-10,12,17,20H,2,11H2,1H3
InChIKeyRNQJQCLMMSYTDO-UHFFFAOYSA-N
XLogP3.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 2,3-dihydroxy-3-(4-pyridin-2-ylphenyl)propanoate
CID 171866921
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 54763129
ethyl 4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 23000180
ethyl 3-phenyl-4-(4-pyridin-2-ylphenyl)butanoate
CID 174421102
(4-pyridin-2-ylphenyl) propaneperoxoate
CID 142777114
2-phenylpyridine;propan-2-one
CID 174845023
(4-pyridin-2-ylphenyl) 2-hydroxyacetate
CID 117051700
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
2-(4-methylphenyl)pyridine;silver
CID 121395993

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 169091392) is ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate is CCOC(=O)C1CC(c2ccc(-c3ccccn3)cc2)=CN1.
What is the InChIKey of ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is RNQJQCLMMSYTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-22-18(21)17-11-15(12-20-17)13-6-8-14(9-7-13)16-5-3-4-10-19-16/h3-10,12,17,20H,2,11H2,1H3.
What are the key properties of ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate?
ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 169091392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).