ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate

C25H21NO4 — CID 71462396

IUPACethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C25H21NO4/c1-3-30-25(28)22-23(26-21-15-19(29-2)12-13-20(21)24(22)27)18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,26,27)
InChIKeyOEVZQVIGGVNLLJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.05
Rot. Bonds5

About ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate

ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate (PubChem CID 71462396) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate
PubChem CID71462396
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Nameethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC)ccc2c1=O
InChIInChI=1S/C25H21NO4/c1-3-30-25(28)22-23(26-21-15-19(29-2)12-13-20(21)24(22)27)18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,26,27)
InChIKeyOEVZQVIGGVNLLJ-UHFFFAOYSA-N
XLogP5.05
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate (CID 71462396) is ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC)ccc2c1=O.
What is the InChIKey of ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate?
The InChIKey is OEVZQVIGGVNLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-3-30-25(28)22-23(26-21-15-19(29-2)12-13-20(21)24(22)27)18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-15H,3H2,1-2H3,(H,26,27).
What are the key properties of ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate?
ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-4-oxo-2-(3-phenylphenyl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71462396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).