ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate

C25H23NO2 — CID 122181885

IUPACethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1c1ccccc1
InChIInChI=1S/C25H23NO2/c1-2-28-25(27)22-18-26(17-19-11-5-3-6-12-19)23-16-10-9-15-21(23)24(22)20-13-7-4-8-14-20/h3-16,18,24H,2,17H2,1H3
InChIKeyBPKCMUFJJQODNH-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.29
Rot. Bonds5

About ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate

ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate (PubChem CID 122181885) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate
PubChem CID122181885
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Nameethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1c1ccccc1
InChIInChI=1S/C25H23NO2/c1-2-28-25(27)22-18-26(17-19-11-5-3-6-12-19)23-16-10-9-15-21(23)24(22)20-13-7-4-8-14-20/h3-16,18,24H,2,17H2,1H3
InChIKeyBPKCMUFJJQODNH-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate (CID 122181885) is ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate is CCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1c1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate?
The InChIKey is BPKCMUFJJQODNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-2-28-25(27)22-18-26(17-19-11-5-3-6-12-19)23-16-10-9-15-21(23)24(22)20-13-7-4-8-14-20/h3-16,18,24H,2,17H2,1H3.
What are the key properties of ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate?
ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-phenyl-4H-quinoline-3-carboxylate is sourced from PubChem (CID 122181885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).