3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one

C21H21NO4 — CID 102591114

IUPAC3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one
SMILESC=CCc1c(-c2ccc(OC)c(OC)c2)oc(=O)n1Cc1ccccc1
InChIInChI=1S/C21H21NO4/c1-4-8-17-20(16-11-12-18(24-2)19(13-16)25-3)26-21(23)22(17)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3
InChIKeyZXNFIZOTJSLTQO-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.90
Rot. Bonds7

About 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one

3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one (PubChem CID 102591114) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one
PubChem CID102591114
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one
SMILESC=CCc1c(-c2ccc(OC)c(OC)c2)oc(=O)n1Cc1ccccc1
InChIInChI=1S/C21H21NO4/c1-4-8-17-20(16-11-12-18(24-2)19(13-16)25-3)26-21(23)22(17)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3
InChIKeyZXNFIZOTJSLTQO-UHFFFAOYSA-N
XLogP3.90
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one?
The IUPAC name of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one (CID 102591114) is 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one.
What is the SMILES notation for 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one?
The canonical SMILES for 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one is C=CCc1c(-c2ccc(OC)c(OC)c2)oc(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one?
The InChIKey is ZXNFIZOTJSLTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-8-17-20(16-11-12-18(24-2)19(13-16)25-3)26-21(23)22(17)14-15-9-6-5-7-10-15/h4-7,9-13H,1,8,14H2,2-3H3.
What are the key properties of 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one?
3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one has a molecular weight of 351.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one is sourced from PubChem (CID 102591114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).