ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate

C23H23NO2 — CID 122452558

IUPACethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)cc2C=C[C@H]1C#CCCc1ccccc1
InChIInChI=1S/C23H23NO2/c1-3-26-23(25)24-21(12-8-7-11-19-9-5-4-6-10-19)15-14-20-17-18(2)13-16-22(20)24/h4-6,9-10,13-17,21H,3,7,11H2,1-2H3/t21-/m1/s1
InChIKeyLDZKWFXAYTVBFL-OAQYLSRUSA-N
MW345.44 g/mol
LogP4.99
Rot. Bonds3

About ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate

ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate (PubChem CID 122452558) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate
PubChem CID122452558
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Nameethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C)cc2C=C[C@H]1C#CCCc1ccccc1
InChIInChI=1S/C23H23NO2/c1-3-26-23(25)24-21(12-8-7-11-19-9-5-4-6-10-19)15-14-20-17-18(2)13-16-22(20)24/h4-6,9-10,13-17,21H,3,7,11H2,1-2H3/t21-/m1/s1
InChIKeyLDZKWFXAYTVBFL-OAQYLSRUSA-N
XLogP4.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate (CID 122452558) is ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C)cc2C=C[C@H]1C#CCCc1ccccc1.
What is the InChIKey of ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate?
The InChIKey is LDZKWFXAYTVBFL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23NO2/c1-3-26-23(25)24-21(12-8-7-11-19-9-5-4-6-10-19)15-14-20-17-18(2)13-16-22(20)24/h4-6,9-10,13-17,21H,3,7,11H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate?
ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 122452558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).