1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione

C21H22ClNO3 — CID 110356589

IUPAC1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCOC(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C21H22ClNO3/c1-15-6-8-16(9-7-15)19(24)10-11-21(25)23-12-13-26-20(14-23)17-4-2-3-5-18(17)22/h2-9,20H,10-14H2,1H3
InChIKeyLLQBDPIFXPOFKK-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.21
Rot. Bonds5

About 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 110356589) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID110356589
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCOC(c3ccccc3Cl)C2)cc1
InChIInChI=1S/C21H22ClNO3/c1-15-6-8-16(9-7-15)19(24)10-11-21(25)23-12-13-26-20(14-23)17-4-2-3-5-18(17)22/h2-9,20H,10-14H2,1H3
InChIKeyLLQBDPIFXPOFKK-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenyl)morpholin-4-yl]butan-1-one
CID 110326823
1-(2-methylmorpholin-4-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110309987
1-(4-chlorophenyl)-4-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,4-dione
CID 110356660
7-amino-1-[2-(2-chlorophenyl)morpholin-4-yl]heptan-1-one;hydrochloride
CID 119774901
1-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 95281367
1-[2-(2-chlorophenyl)morpholin-4-yl]-2-(2-methoxyphenoxy)ethanone
CID 110326874
(2-chlorophenyl)-[2-(2-chlorophenyl)morpholin-4-yl]methanone
CID 110326868
1-[2-(2-fluorophenyl)morpholin-4-yl]-5-phenylpentane-1,5-dione
CID 110416386
1-[2-(2-chlorophenyl)morpholin-4-yl]-2-thiophen-2-ylethanone
CID 110326851
[4-(aminomethyl)phenyl]-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]methanone
CID 124700398
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623
1-[(2R)-2-(2-chlorophenyl)morpholin-4-yl]-2-(cyclopropylmethoxy)ethanone
CID 95336958

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 110356589) is 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCOC(c3ccccc3Cl)C2)cc1.
What is the InChIKey of 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is LLQBDPIFXPOFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-15-6-8-16(9-7-15)19(24)10-11-21(25)23-12-13-26-20(14-23)17-4-2-3-5-18(17)22/h2-9,20H,10-14H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 371.86 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)morpholin-4-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 110356589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).