5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide

C22H21N3O4 — CID 53110030

IUPAC5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccc(C)cc3)cc2)on1
InChIInChI=1S/C22H21N3O4/c1-3-12-23-22(27)20-13-19(29-25-20)14-28-18-10-8-17(9-11-18)24-21(26)16-6-4-15(2)5-7-16/h3-11,13H,1,12,14H2,2H3,(H,23,27)(H,24,26)
InChIKeySIIBBICXCOWVIJ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.73
Rot. Bonds8

About 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide

5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide (PubChem CID 53110030) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide
PubChem CID53110030
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide
SMILESC=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccc(C)cc3)cc2)on1
InChIInChI=1S/C22H21N3O4/c1-3-12-23-22(27)20-13-19(29-25-20)14-28-18-10-8-17(9-11-18)24-21(26)16-6-4-15(2)5-7-16/h3-11,13H,1,12,14H2,2H3,(H,23,27)(H,24,26)
InChIKeySIIBBICXCOWVIJ-UHFFFAOYSA-N
XLogP3.73
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
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 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide (CID 53110030) is 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide is C=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccc(C)cc3)cc2)on1.
What is the InChIKey of 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
The InChIKey is SIIBBICXCOWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-12-23-22(27)20-13-19(29-25-20)14-28-18-10-8-17(9-11-18)24-21(26)16-6-4-15(2)5-7-16/h3-11,13H,1,12,14H2,2H3,(H,23,27)(H,24,26).
What are the key properties of 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide?
5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-methylbenzoyl)amino]phenoxy]methyl]-N-prop-2-enyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 53110030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).