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

C28H28N2O4 — CID 70681558

IUPAC3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Oc3cccc(OCCN4CCOCC4)c3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C28H28N2O4/c1-20-27(29-26-8-3-2-7-25(26)28(20)31)21-9-11-22(12-10-21)34-24-6-4-5-23(19-24)33-18-15-30-13-16-32-17-14-30/h2-12,19H,13-18H2,1H3,(H,29,31)
InChIKeyDRENBWADIADJTG-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.01
Rot. Bonds7

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

3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one (PubChem CID 70681558) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one
PubChem CID70681558
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Oc3cccc(OCCN4CCOCC4)c3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C28H28N2O4/c1-20-27(29-26-8-3-2-7-25(26)28(20)31)21-9-11-22(12-10-21)34-24-6-4-5-23(19-24)33-18-15-30-13-16-32-17-14-30/h2-12,19H,13-18H2,1H3,(H,29,31)
InChIKeyDRENBWADIADJTG-UHFFFAOYSA-N
XLogP5.01
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one (CID 70681558) is 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(Oc3cccc(OCCN4CCOCC4)c3)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
The InChIKey is DRENBWADIADJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-20-27(29-26-8-3-2-7-25(26)28(20)31)21-9-11-22(12-10-21)34-24-6-4-5-23(19-24)33-18-15-30-13-16-32-17-14-30/h2-12,19H,13-18H2,1H3,(H,29,31).
What are the key properties of 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one?
3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one has a molecular weight of 456.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[3-(2-morpholin-4-ylethoxy)phenoxy]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 70681558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).