ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate

C31H24BrN3O4 — CID 158096791

IUPACethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c2ccccc2n1.CCOC(=O)c1cc(C#Cc2ccccn2)c2ccccc2n1
InChIInChI=1S/C19H14N2O2.C12H10BrNO2/c1-2-23-19(22)18-13-14(10-11-15-7-5-6-12-20-15)16-8-3-4-9-17(16)21-18;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11/h3-9,12-13H,2H2,1H3;3-7H,2H2,1H3
InChIKeyFOTNJXXGWLEJKG-UHFFFAOYSA-N
MW582.45 g/mol
LogP6.38
Rot. Bonds4

About ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate

ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate (PubChem CID 158096791) has the molecular formula C31H24BrN3O4 and a molecular weight of 582.45 g/mol. Its IUPAC name is ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate
PubChem CID158096791
Molecular FormulaC31H24BrN3O4
Molecular Weight582.45 g/mol
Exact Mass581.10
IUPAC Nameethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(Br)c2ccccc2n1.CCOC(=O)c1cc(C#Cc2ccccn2)c2ccccc2n1
InChIInChI=1S/C19H14N2O2.C12H10BrNO2/c1-2-23-19(22)18-13-14(10-11-15-7-5-6-12-20-15)16-8-3-4-9-17(16)21-18;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11/h3-9,12-13H,2H2,1H3;3-7H,2H2,1H3
InChIKeyFOTNJXXGWLEJKG-UHFFFAOYSA-N
XLogP6.38
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate?
The IUPAC name of ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate (CID 158096791) is ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate.
What is the SMILES notation for ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate?
The canonical SMILES for ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate is CCOC(=O)c1cc(Br)c2ccccc2n1.CCOC(=O)c1cc(C#Cc2ccccn2)c2ccccc2n1.
What is the InChIKey of ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate?
The InChIKey is FOTNJXXGWLEJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2.C12H10BrNO2/c1-2-23-19(22)18-13-14(10-11-15-7-5-6-12-20-15)16-8-3-4-9-17(16)21-18;1-2-16-12(15)11-7-9(13)8-5-3-4-6-10(8)14-11/h3-9,12-13H,2H2,1H3;3-7H,2H2,1H3.
What are the key properties of ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate?
ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate has a molecular weight of 582.45 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromoquinoline-2-carboxylate;ethyl 4-(2-pyridin-2-ylethynyl)quinoline-2-carboxylate is sourced from PubChem (CID 158096791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).