1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione

C16H20ClNO3 — CID 110624363

IUPAC1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione
SMILESCC1(C)COCCN1C(=O)CCC(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-16(2)11-21-10-9-18(16)15(20)8-7-14(19)12-5-3-4-6-13(12)17/h3-6H,7-11H2,1-2H3
InChIKeyCMQKDOGTKZRYAE-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.94
Rot. Bonds4

About 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione

1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione (PubChem CID 110624363) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione
PubChem CID110624363
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione
SMILESCC1(C)COCCN1C(=O)CCC(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClNO3/c1-16(2)11-21-10-9-18(16)15(20)8-7-14(19)12-5-3-4-6-13(12)17/h3-6H,7-11H2,1-2H3
InChIKeyCMQKDOGTKZRYAE-UHFFFAOYSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione (CID 110624363) is 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione is CC1(C)COCCN1C(=O)CCC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione?
The InChIKey is CMQKDOGTKZRYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-16(2)11-21-10-9-18(16)15(20)8-7-14(19)12-5-3-4-6-13(12)17/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione?
1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione has a molecular weight of 309.79 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(3,3-dimethylmorpholin-4-yl)butane-1,4-dione is sourced from PubChem (CID 110624363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).