4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one

C22H23NO5 — CID 142535266

IUPAC4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESC=C(OCC)c1cc(OC)c(OC)cc1CC1C(=O)ON=C1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-5-27-14(2)17-13-20(26-4)19(25-3)12-16(17)11-18-21(23-28-22(18)24)15-9-7-6-8-10-15/h6-10,12-13,18H,2,5,11H2,1,3-4H3
InChIKeyBVKXSCKNWFETOE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.83
Rot. Bonds8

About 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one

4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one (PubChem CID 142535266) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one
PubChem CID142535266
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESC=C(OCC)c1cc(OC)c(OC)cc1CC1C(=O)ON=C1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-5-27-14(2)17-13-20(26-4)19(25-3)12-16(17)11-18-21(23-28-22(18)24)15-9-7-6-8-10-15/h6-10,12-13,18H,2,5,11H2,1,3-4H3
InChIKeyBVKXSCKNWFETOE-UHFFFAOYSA-N
XLogP3.83
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one (CID 142535266) is 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one is C=C(OCC)c1cc(OC)c(OC)cc1CC1C(=O)ON=C1c1ccccc1.
What is the InChIKey of 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one?
The InChIKey is BVKXSCKNWFETOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-5-27-14(2)17-13-20(26-4)19(25-3)12-16(17)11-18-21(23-28-22(18)24)15-9-7-6-8-10-15/h6-10,12-13,18H,2,5,11H2,1,3-4H3.
What are the key properties of 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one?
4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one has a molecular weight of 381.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 142535266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).