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

C21H21NO7 — CID 4516440

IUPAC2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3ccc(OC)c(OC)c3OC)C(=O)O2)cc1OC
InChIInChI=1S/C21H21NO7/c1-24-15-8-7-13(11-17(15)26-3)20-22-14(21(23)29-20)10-12-6-9-16(25-2)19(28-5)18(12)27-4/h6-11H,1-5H3
InChIKeyFRRLJDLLNHWAOL-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.07
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4516440) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4516440
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(=Cc3ccc(OC)c(OC)c3OC)C(=O)O2)cc1OC
InChIInChI=1S/C21H21NO7/c1-24-15-8-7-13(11-17(15)26-3)20-22-14(21(23)29-20)10-12-6-9-16(25-2)19(28-5)18(12)27-4/h6-11H,1-5H3
InChIKeyFRRLJDLLNHWAOL-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

2-(3,4-diethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4297611
2-phenyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3692253
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417
2-(4-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5180948
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1108514
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
2-(4-chloro-3-nitrophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3590929
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689784
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 46368712
2-(3,4-dimethoxyphenyl)-4-[(1-methylindol-3-yl)methylidene]-1,3-oxazol-5-one
CID 73399454
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(2,4,6-trimethylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937529

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 4516440) is 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(C2=NC(=Cc3ccc(OC)c(OC)c3OC)C(=O)O2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FRRLJDLLNHWAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-24-15-8-7-13(11-17(15)26-3)20-22-14(21(23)29-20)10-12-6-9-16(25-2)19(28-5)18(12)27-4/h6-11H,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-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 2-(3,4-dimethoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4516440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).