2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one

C21H23NO3 — CID 134957361

IUPAC2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one
SMILESC=C(C)[C@H](CC1=C(C)C(=O)OC(C)(C)O1)c1cnc2ccccc2c1
InChIInChI=1S/C21H23NO3/c1-13(2)17(11-19-14(3)20(23)25-21(4,5)24-19)16-10-15-8-6-7-9-18(15)22-12-16/h6-10,12,17H,1,11H2,2-5H3/t17-/m0/s1
InChIKeySZDLWBYUNUUNGY-KRWDZBQOSA-N
MW337.42 g/mol
LogP4.87
Rot. Bonds4

About 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one

2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one (PubChem CID 134957361) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one
PubChem CID134957361
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one
SMILESC=C(C)[C@H](CC1=C(C)C(=O)OC(C)(C)O1)c1cnc2ccccc2c1
InChIInChI=1S/C21H23NO3/c1-13(2)17(11-19-14(3)20(23)25-21(4,5)24-19)16-10-15-8-6-7-9-18(15)22-12-16/h6-10,12,17H,1,11H2,2-5H3/t17-/m0/s1
InChIKeySZDLWBYUNUUNGY-KRWDZBQOSA-N
XLogP4.87
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-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 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one?
The IUPAC name of 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one (CID 134957361) is 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one.
What is the SMILES notation for 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one?
The canonical SMILES for 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one is C=C(C)[C@H](CC1=C(C)C(=O)OC(C)(C)O1)c1cnc2ccccc2c1.
What is the InChIKey of 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one?
The InChIKey is SZDLWBYUNUUNGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(2)17(11-19-14(3)20(23)25-21(4,5)24-19)16-10-15-8-6-7-9-18(15)22-12-16/h6-10,12,17H,1,11H2,2-5H3/t17-/m0/s1.
What are the key properties of 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one?
2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one has a molecular weight of 337.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-6-[(2S)-3-methyl-2-quinolin-3-ylbut-3-enyl]-1,3-dioxin-4-one is sourced from PubChem (CID 134957361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).