2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one

C21H29NO4 — CID 23465573

IUPAC2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one
SMILESCC(=O)CCC1C(=O)c2ccccc2OC1(C)CCCN1CCOCC1
InChIInChI=1S/C21H29NO4/c1-16(23)8-9-18-20(24)17-6-3-4-7-19(17)26-21(18,2)10-5-11-22-12-14-25-15-13-22/h3-4,6-7,18H,5,8-15H2,1-2H3
InChIKeyGZHWOXQORIQQPS-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.12
Rot. Bonds7

About 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one

2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one (PubChem CID 23465573) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one.

Molecular Properties

Compound Name2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one
PubChem CID23465573
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one
SMILESCC(=O)CCC1C(=O)c2ccccc2OC1(C)CCCN1CCOCC1
InChIInChI=1S/C21H29NO4/c1-16(23)8-9-18-20(24)17-6-3-4-7-19(17)26-21(18,2)10-5-11-22-12-14-25-15-13-22/h3-4,6-7,18H,5,8-15H2,1-2H3
InChIKeyGZHWOXQORIQQPS-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one?
The IUPAC name of 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one (CID 23465573) is 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one.
What is the SMILES notation for 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one?
The canonical SMILES for 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one is CC(=O)CCC1C(=O)c2ccccc2OC1(C)CCCN1CCOCC1.
What is the InChIKey of 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one?
The InChIKey is GZHWOXQORIQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-16(23)8-9-18-20(24)17-6-3-4-7-19(17)26-21(18,2)10-5-11-22-12-14-25-15-13-22/h3-4,6-7,18H,5,8-15H2,1-2H3.
What are the key properties of 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one?
2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one has a molecular weight of 359.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-morpholin-4-ylpropyl)-3-(3-oxobutyl)-3H-chromen-4-one is sourced from PubChem (CID 23465573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).