2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one

C21H19N3O2 — CID 70687950

IUPAC2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(OCCn3ccnc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H19N3O2/c1-15-20(23-19-5-3-2-4-18(19)21(15)25)16-6-8-17(9-7-16)26-13-12-24-11-10-22-14-24/h2-11,14H,12-13H2,1H3,(H,23,25)
InChIKeyWRYRFRXPJNLIEJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one

2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one (PubChem CID 70687950) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one
PubChem CID70687950
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(OCCn3ccnc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H19N3O2/c1-15-20(23-19-5-3-2-4-18(19)21(15)25)16-6-8-17(9-7-16)26-13-12-24-11-10-22-14-24/h2-11,14H,12-13H2,1H3,(H,23,25)
InChIKeyWRYRFRXPJNLIEJ-UHFFFAOYSA-N
XLogP3.78
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one (CID 70687950) is 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one is Cc1c(-c2ccc(OCCn3ccnc3)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is WRYRFRXPJNLIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-15-20(23-19-5-3-2-4-18(19)21(15)25)16-6-8-17(9-7-16)26-13-12-24-11-10-22-14-24/h2-11,14H,12-13H2,1H3,(H,23,25).
What are the key properties of 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one?
2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 345.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-imidazol-1-ylethoxy)phenyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 70687950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).