3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one

C18H21NO5 — CID 888670

IUPAC3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one
SMILESCc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O
InChIInChI=1S/C18H21NO5/c1-11-12(2)18(21)24-17-13(3)15(5-4-14(11)17)23-10-16(20)19-6-8-22-9-7-19/h4-5H,6-10H2,1-3H3
InChIKeyVQEIGFJGSMWILL-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.96
Rot. Bonds3

About 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one

3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one (PubChem CID 888670) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one.

Molecular Properties

Compound Name3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one
PubChem CID888670
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one
SMILESCc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O
InChIInChI=1S/C18H21NO5/c1-11-12(2)18(21)24-17-13(3)15(5-4-14(11)17)23-10-16(20)19-6-8-22-9-7-19/h4-5H,6-10H2,1-3H3
InChIKeyVQEIGFJGSMWILL-UHFFFAOYSA-N
XLogP1.96
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

Chromonar
CID 12604
Chromonar Hydrochloride
CID 9800972
N,N-diethyl-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
CID 988851
7-[2-(2-Methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 3936970
Morpholine, 4-((2,4-dimethylphenoxy)acetyl)-
CID 876380
2H-1-Benzopyran-2-one, 4-methyl-7-(2-(1-piperidinyl)ethoxy)-
CID 915272
4-Methyl-5,7-bis(2-(4-morpholinyl)ethoxy)-2H-1-benzopyran-2-one
CID 65686
7-(2-Oxo-2-pyrrolidin-1-yl-ethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 769357
N-cyclopentyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 907403
1-(2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1768027
1-(2-((2-oxo-4-propyl-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1768451
1-(2-((6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)acetyl)piperidine-4-carboxamide
CID 1769385

Frequently Asked Questions

What is the IUPAC name of 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one?
The IUPAC name of 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one (CID 888670) is 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one.
What is the SMILES notation for 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one?
The canonical SMILES for 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one is Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)c(C)c2oc1=O.
What is the InChIKey of 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one?
The InChIKey is VQEIGFJGSMWILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11-12(2)18(21)24-17-13(3)15(5-4-14(11)17)23-10-16(20)19-6-8-22-9-7-19/h4-5H,6-10H2,1-3H3.
What are the key properties of 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one?
3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one has a molecular weight of 331.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one is sourced from PubChem (CID 888670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).