2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

C23H20N2O6 — CID 4027668

IUPAC2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(OC)c(OC)cc1C=C1N=C(c2c(-c3ccccc3)noc2C)OC1=O
InChIInChI=1S/C23H20N2O6/c1-13-20(21(25-31-13)14-8-6-5-7-9-14)22-24-16(23(26)30-22)10-15-11-18(28-3)19(29-4)12-17(15)27-2/h5-12H,1-4H3
InChIKeyIZTRSWDSMDNTJP-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.02
Rot. Bonds6

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

2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4027668) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4027668
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(OC)c(OC)cc1C=C1N=C(c2c(-c3ccccc3)noc2C)OC1=O
InChIInChI=1S/C23H20N2O6/c1-13-20(21(25-31-13)14-8-6-5-7-9-14)22-24-16(23(26)30-22)10-15-11-18(28-3)19(29-4)12-17(15)27-2/h5-12H,1-4H3
InChIKeyIZTRSWDSMDNTJP-UHFFFAOYSA-N
XLogP4.02
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.02
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-[3-(2-methoxyphenyl)prop-2-enylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 5017999
4-benzylidene-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 3942013
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 6991627
(4Z)-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6152603
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 6372706
2-(3,4-dimethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4132107
(4E)-4-[(2,5-dimethoxy-4-methylphenyl)methylidene]-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936927
(4E)-2-(4-chlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1329768
(4Z)-2-(3,4-dichlorophenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6990388
(4Z)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689794
(4E)-2-[3-(difluoromethoxy)phenyl]-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2689793
(4E)-2-methyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936871

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 4027668) is 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(OC)c(OC)cc1C=C1N=C(c2c(-c3ccccc3)noc2C)OC1=O.
What is the InChIKey of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is IZTRSWDSMDNTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-13-20(21(25-31-13)14-8-6-5-7-9-14)22-24-16(23(26)30-22)10-15-11-18(28-3)19(29-4)12-17(15)27-2/h5-12H,1-4H3.
What are the key properties of 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 420.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4027668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).