4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

C21H21NO7 — CID 5218234

IUPAC4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(C=C2N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1
InChIInChI=1S/C21H21NO7/c1-24-14-6-7-16(25-2)12(8-14)9-15-21(23)29-20(22-15)13-10-17(26-3)19(28-5)18(11-13)27-4/h6-11H,1-5H3
InChIKeyKCGDKUGITTVVMK-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.07
Rot. Bonds7

About 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 5218234) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
PubChem CID5218234
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
SMILESCOc1ccc(OC)c(C=C2N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1
InChIInChI=1S/C21H21NO7/c1-24-14-6-7-16(25-2)12(8-14)9-15-21(23)29-20(22-15)13-10-17(26-3)19(28-5)18(11-13)27-4/h6-11H,1-5H3
InChIKeyKCGDKUGITTVVMK-UHFFFAOYSA-N
XLogP3.07
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.07
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-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648213
(4Z)-4-[(2-ethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 6509942
(4Z)-2-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 171982742
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 13080921
4-[[5-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4280278
(4E)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 1048887
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
2-(5-chloro-2-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4262969
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one (CID 5218234) is 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is COc1ccc(OC)c(C=C2N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is KCGDKUGITTVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-24-14-6-7-16(25-2)12(8-14)9-15-21(23)29-20(22-15)13-10-17(26-3)19(28-5)18(11-13)27-4/h6-11H,1-5H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one?
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 399.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5218234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).