1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione

C23H25NO4 — CID 97320578

IUPAC1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCOC[C@@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO4/c1-17-7-9-19(10-8-17)21(25)11-12-23(27)24-13-14-28-16-20(24)15-22(26)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3/t20-/m0/s1
InChIKeyDBOQUPZRBVTZQC-FQEVSTJZSA-N
MW379.46 g/mol
LogP3.46
Rot. Bonds7

About 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione (PubChem CID 97320578) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione
PubChem CID97320578
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCOC[C@@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO4/c1-17-7-9-19(10-8-17)21(25)11-12-23(27)24-13-14-28-16-20(24)15-22(26)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3/t20-/m0/s1
InChIKeyDBOQUPZRBVTZQC-FQEVSTJZSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 119215840
3-(5-methylfuran-2-yl)-1-[(3S)-3-phenacylmorpholin-4-yl]propan-1-one
CID 97320572
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
1-phenyl-2-[(3S)-4-(2-thiophen-2-ylacetyl)morpholin-3-yl]ethanone
CID 97320577
2-[4-(2-ethyl-1,3-thiazole-5-carbonyl)morpholin-3-yl]-1-phenylethanone
CID 75426196
2-[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]morpholin-3-yl]-1-phenylethanone
CID 75426197
1-(4-fluorophenyl)-4-(3-methylmorpholin-4-yl)butane-1,4-dione
CID 110309820
(2S)-1-[(3R)-3-phenacylmorpholin-4-yl]-2-pyrazol-1-ylpropan-1-one
CID 97320552
1-(3-phenacylmorpholin-4-yl)-2-pyrazol-1-ylpropan-1-one
CID 75426175
1-(2-ethylpiperidin-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110295013
2-[(3S)-4-(2-methylsulfanylethyl)morpholin-3-yl]-1-phenylethanone
CID 99855759
1-(4-methylphenyl)-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110305871

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione (CID 97320578) is 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCOC[C@@H]2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione?
The InChIKey is DBOQUPZRBVTZQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25NO4/c1-17-7-9-19(10-8-17)21(25)11-12-23(27)24-13-14-28-16-20(24)15-22(26)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3/t20-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione has a molecular weight of 379.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[(3S)-3-phenacylmorpholin-4-yl]butane-1,4-dione is sourced from PubChem (CID 97320578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).