5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one

C29H27ClN2O4 — CID 3493724

IUPAC5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one
SMILESCOc1ccc(C=C2C=C(c3ccc(Cl)cc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIInChI=1S/C29H27ClN2O4/c1-34-27-12-3-20(18-28(27)35-2)17-22-19-26(21-4-6-23(30)7-5-21)32(29(22)33)25-10-8-24(9-11-25)31-13-15-36-16-14-31/h3-12,17-19H,13-16H2,1-2H3
InChIKeyDPNZGGKMUJYGFE-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.67
Rot. Bonds6

About 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one

5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one (PubChem CID 3493724) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one
PubChem CID3493724
Molecular FormulaC29H27ClN2O4
Molecular Weight503.00 g/mol
Exact Mass502.17
IUPAC Name5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one
SMILESCOc1ccc(C=C2C=C(c3ccc(Cl)cc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC
InChIInChI=1S/C29H27ClN2O4/c1-34-27-12-3-20(18-28(27)35-2)17-22-19-26(21-4-6-23(30)7-5-21)32(29(22)33)25-10-8-24(9-11-25)31-13-15-36-16-14-31/h3-12,17-19H,13-16H2,1-2H3
InChIKeyDPNZGGKMUJYGFE-UHFFFAOYSA-N
XLogP5.67
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one?
The IUPAC name of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one (CID 3493724) is 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one is COc1ccc(C=C2C=C(c3ccc(Cl)cc3)N(c3ccc(N4CCOCC4)cc3)C2=O)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one?
The InChIKey is DPNZGGKMUJYGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-34-27-12-3-20(18-28(27)35-2)17-22-19-26(21-4-6-23(30)7-5-21)32(29(22)33)25-10-8-24(9-11-25)31-13-15-36-16-14-31/h3-12,17-19H,13-16H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one?
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one has a molecular weight of 503.00 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-1-(4-morpholin-4-ylphenyl)pyrrol-2-one is sourced from PubChem (CID 3493724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).