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

C21H22ClNO4 — CID 45357098

IUPAC(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)C2COCCN2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-25-20-8-5-15(11-21(20)26-2)17(14-3-6-16(22)7-4-14)12-19(24)18-13-27-10-9-23-18/h3-8,11-12,18,23H,9-10,13H2,1-2H3/b17-12-
InChIKeyFECKRNQHXNRVHS-ATVHPVEESA-N
MW387.86 g/mol
LogP3.35
Rot. Bonds6

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

(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one (PubChem CID 45357098) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one
PubChem CID45357098
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)C2COCCN2)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO4/c1-25-20-8-5-15(11-21(20)26-2)17(14-3-6-16(22)7-4-14)12-19(24)18-13-27-10-9-23-18/h3-8,11-12,18,23H,9-10,13H2,1-2H3/b17-12-
InChIKeyFECKRNQHXNRVHS-ATVHPVEESA-N
XLogP3.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one (CID 45357098) is (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one is COc1ccc(/C(=C\C(=O)C2COCCN2)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one?
The InChIKey is FECKRNQHXNRVHS-ATVHPVEESA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-25-20-8-5-15(11-21(20)26-2)17(14-3-6-16(22)7-4-14)12-19(24)18-13-27-10-9-23-18/h3-8,11-12,18,23H,9-10,13H2,1-2H3/b17-12-.
What are the key properties of (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one?
(Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one has a molecular weight of 387.86 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-3-ylprop-2-en-1-one is sourced from PubChem (CID 45357098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).