4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

C22H15Cl2NO7 — CID 3952864

IUPAC4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C2=NC(=Cc3coc4c(Cl)cc(Cl)cc4c3=O)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C22H15Cl2NO7/c1-28-16-5-10(6-17(29-2)20(16)30-3)21-25-15(22(27)32-21)4-11-9-31-19-13(18(11)26)7-12(23)8-14(19)24/h4-9H,1-3H3
InChIKeyCBMFEYCHFXDTMV-UHFFFAOYSA-N
MW476.27 g/mol
LogP4.47
Rot. Bonds5

About 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 3952864) has the molecular formula C22H15Cl2NO7 and a molecular weight of 476.27 g/mol. Its IUPAC name is 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID3952864
Molecular FormulaC22H15Cl2NO7
Molecular Weight476.27 g/mol
Exact Mass475.02
IUPAC Name4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(C2=NC(=Cc3coc4c(Cl)cc(Cl)cc4c3=O)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C22H15Cl2NO7/c1-28-16-5-10(6-17(29-2)20(16)30-3)21-25-15(22(27)32-21)4-11-9-31-19-13(18(11)26)7-12(23)8-14(19)24/h4-9H,1-3H3
InChIKeyCBMFEYCHFXDTMV-UHFFFAOYSA-N
XLogP4.47
TPSA96.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 3316421
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6242887
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126200825
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 92931425
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198950
2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4516440
(4Z)-2-(3,4-dichlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6990388
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126202380

Frequently Asked Questions

What is the IUPAC name of 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (CID 3952864) is 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is COc1cc(C2=NC(=Cc3coc4c(Cl)cc(Cl)cc4c3=O)C(=O)O2)cc(OC)c1OC.
What is the InChIKey of 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is CBMFEYCHFXDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO7/c1-28-16-5-10(6-17(29-2)20(16)30-3)21-25-15(22(27)32-21)4-11-9-31-19-13(18(11)26)7-12(23)8-14(19)24/h4-9H,1-3H3.
What are the key properties of 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 476.27 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3952864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).