3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C17H19NO3 — CID 20921758

IUPAC3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N3CCOCC3)c(=O)c2=O)cc1C
InChIInChI=1S/C17H19NO3/c1-10-8-12(3)13(9-11(10)2)14-15(17(20)16(14)19)18-4-6-21-7-5-18/h8-9H,4-7H2,1-3H3
InChIKeyDORMTMGBDLLUEL-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.71
Rot. Bonds2

About 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921758) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921758
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N3CCOCC3)c(=O)c2=O)cc1C
InChIInChI=1S/C17H19NO3/c1-10-8-12(3)13(9-11(10)2)14-15(17(20)16(14)19)18-4-6-21-7-5-18/h8-9H,4-7H2,1-3H3
InChIKeyDORMTMGBDLLUEL-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-6-methyl-4-nitrosophenyl)morpholine
CID 167231482
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
CID 53368386
3-bromo-5-methyl-4-morpholin-4-ylaniline
CID 50879612
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110579907
4-[2-(2-methylphenyl)phenyl]morpholine
CID 173334171
6-methyl-5-morpholin-4-yl-1H-pyrimidine-2,4-dione
CID 761461
4-(3,3,6,7-tetramethyl-4H-isoquinolin-1-yl)morpholine
CID 3689556
3-[4-(piperidin-1-ylmethyl)anilino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921773
1-morpholin-4-yl-2-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 9422033
CID 174749027
CID 174749027
5-(2,5-dimethylphenyl)-1-methyl-3-morpholin-4-ylpyridin-2-one
CID 123391037
4-methyl-5-morpholin-4-ylbenzene-1,2-diamine
CID 54371307

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921758) is 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(N3CCOCC3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is DORMTMGBDLLUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-8-12(3)13(9-11(10)2)14-15(17(20)16(14)19)18-4-6-21-7-5-18/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 285.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).