2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

C22H25NO5 — CID 139821813

IUPAC2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC2COCCN2C(=O)COc2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H25NO5/c1-14-15(2)22(26)19(16(3)21(14)25)11-17-12-27-10-9-23(17)20(24)13-28-18-7-5-4-6-8-18/h4-8,17H,9-13H2,1-3H3
InChIKeyWKCDLSGSTQVPJZ-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.49
Rot. Bonds5

About 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 139821813) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID139821813
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC2COCCN2C(=O)COc2ccccc2)=C(C)C1=O
InChIInChI=1S/C22H25NO5/c1-14-15(2)22(26)19(16(3)21(14)25)11-17-12-27-10-9-23(17)20(24)13-28-18-7-5-4-6-8-18/h4-8,17H,9-13H2,1-3H3
InChIKeyWKCDLSGSTQVPJZ-UHFFFAOYSA-N
XLogP2.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)thiomorpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 139821811
2-phenoxy-1-(3-phenylmorpholin-4-yl)ethanone
CID 110728348
2-phenoxy-1-[(3S)-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 97256182
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
4-[2-(3-methoxyphenoxy)acetyl]morpholine-3-carboxylic acid
CID 119216678
1-[3-[(dimethylamino)methyl]morpholin-4-yl]-2-(4-methoxyphenoxy)ethanone;formic acid
CID 71785945
1-(3-benzylmorpholin-4-yl)-3-methylbutan-1-one
CID 110749916
2-(4-methoxyphenoxy)-1-[3-(2-pyrazin-2-ylethyl)morpholin-4-yl]ethanone
CID 110132201
2-(4-methylphenoxy)-1-[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]ethanone
CID 131654980
2-(4-fluorophenoxy)-1-[(3S)-3-[2-(3-methylpyrazin-2-yl)ethyl]morpholin-4-yl]ethanone
CID 124981179
(3R)-4-[2-(4-chlorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513443
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione (CID 139821813) is 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC2COCCN2C(=O)COc2ccccc2)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WKCDLSGSTQVPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-15(2)22(26)19(16(3)21(14)25)11-17-12-27-10-9-23(17)20(24)13-28-18-7-5-4-6-8-18/h4-8,17H,9-13H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 383.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[[4-(2-phenoxyacetyl)morpholin-3-yl]methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 139821813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).