3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one

C21H21NO3 — CID 70685819

IUPAC3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(OC3CCOCC3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H21NO3/c1-14-20(22-19-5-3-2-4-18(19)21(14)23)15-6-8-16(9-7-15)25-17-10-12-24-13-11-17/h2-9,17H,10-13H2,1H3,(H,22,23)
InChIKeyIUIHEKNDTGXSLV-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.06
Rot. Bonds3

About 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one

3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one (PubChem CID 70685819) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one
PubChem CID70685819
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(OC3CCOCC3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C21H21NO3/c1-14-20(22-19-5-3-2-4-18(19)21(14)23)15-6-8-16(9-7-15)25-17-10-12-24-13-11-17/h2-9,17H,10-13H2,1H3,(H,22,23)
InChIKeyIUIHEKNDTGXSLV-UHFFFAOYSA-N
XLogP4.06
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one (CID 70685819) is 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(OC3CCOCC3)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one?
The InChIKey is IUIHEKNDTGXSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14-20(22-19-5-3-2-4-18(19)21(14)23)15-6-8-16(9-7-15)25-17-10-12-24-13-11-17/h2-9,17H,10-13H2,1H3,(H,22,23).
What are the key properties of 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one?
3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one has a molecular weight of 335.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(oxan-4-yloxy)phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 70685819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).