butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate

C23H23NO4 — CID 72723279

IUPACbutyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(-c2ccccc2)oc(=O)n1Cc1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-3-16-27-21(25)15-14-20-22(19-12-8-5-9-13-19)28-23(26)24(20)17-18-10-6-4-7-11-18/h4-15H,2-3,16-17H2,1H3/b15-14+
InChIKeyVWRNOZZWMDBYMS-CCEZHUSRSA-N
MW377.44 g/mol
LogP4.51
Rot. Bonds8

About butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate

butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate (PubChem CID 72723279) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate
PubChem CID72723279
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namebutyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(-c2ccccc2)oc(=O)n1Cc1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-3-16-27-21(25)15-14-20-22(19-12-8-5-9-13-19)28-23(26)24(20)17-18-10-6-4-7-11-18/h4-15H,2-3,16-17H2,1H3/b15-14+
InChIKeyVWRNOZZWMDBYMS-CCEZHUSRSA-N
XLogP4.51
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate (CID 72723279) is butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1c(-c2ccccc2)oc(=O)n1Cc1ccccc1.
What is the InChIKey of butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate?
The InChIKey is VWRNOZZWMDBYMS-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-3-16-27-21(25)15-14-20-22(19-12-8-5-9-13-19)28-23(26)24(20)17-18-10-6-4-7-11-18/h4-15H,2-3,16-17H2,1H3/b15-14+.
What are the key properties of butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate?
butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate is sourced from PubChem (CID 72723279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).