3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one

C21H22ClNO4 — CID 69169085

IUPAC3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(c2ccc(Cl)cc2)N2CCOCC2)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-25-20-8-5-16(13-21(20)26-2)19(24)14-18(23-9-11-27-12-10-23)15-3-6-17(22)7-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCJDJNCDUBDXZEZ-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.91
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one

3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one (PubChem CID 69169085) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one
PubChem CID69169085
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C=C(c2ccc(Cl)cc2)N2CCOCC2)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-25-20-8-5-16(13-21(20)26-2)19(24)14-18(23-9-11-27-12-10-23)15-3-6-17(22)7-4-15/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCJDJNCDUBDXZEZ-UHFFFAOYSA-N
XLogP3.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-morpholin-4-ylprop-2-enamide
CID 67584480
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 43001761
4-chlorobenzoyl chloride;4-chloro-N-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]benzamide
CID 157201868
(E)-1-(4-chlorophenyl)-3-morpholin-4-ylbut-2-en-1-one
CID 2290884
4-[3-[2-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethenyl]oxiran-2-yl]morpholine
CID 123136742
(2-morpholin-4-yl-2-oxoethyl) 4-[(4-chlorophenyl)methoxy]-3-methoxybenzoate
CID 16501974
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-[(4-chlorophenyl)methoxy]-3-methoxybenzoate
CID 16501968
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
3-[6-(2-chlorophenoxy)-3-pyridinyl]-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 54229760
1-[4-[1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-3-phenylurea
CID 54348483

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one (CID 69169085) is 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one is COc1ccc(C(=O)C=C(c2ccc(Cl)cc2)N2CCOCC2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one?
The InChIKey is CJDJNCDUBDXZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-25-20-8-5-16(13-21(20)26-2)19(24)14-18(23-9-11-27-12-10-23)15-3-6-17(22)7-4-15/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one?
3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one has a molecular weight of 387.86 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 69169085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).