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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).