tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate

C22H20N2O3 — CID 24738198

IUPACtert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
SMILESCc1cc(C#N)cc2nc(-c3ccc(/C=C/C(=O)OC(C)(C)C)cc3)oc12
InChIInChI=1S/C22H20N2O3/c1-14-11-16(13-23)12-18-20(14)26-21(24-18)17-8-5-15(6-9-17)7-10-19(25)27-22(2,3)4/h5-12H,1-4H3/b10-7+
InChIKeyBTRLVPUESNLJAH-JXMROGBWSA-N
MW360.41 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate

tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate (PubChem CID 24738198) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
PubChem CID24738198
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nametert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
SMILESCc1cc(C#N)cc2nc(-c3ccc(/C=C/C(=O)OC(C)(C)C)cc3)oc12
InChIInChI=1S/C22H20N2O3/c1-14-11-16(13-23)12-18-20(14)26-21(24-18)17-8-5-15(6-9-17)7-10-19(25)27-22(2,3)4/h5-12H,1-4H3/b10-7+
InChIKeyBTRLVPUESNLJAH-JXMROGBWSA-N
XLogP5.03
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate (CID 24738198) is tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate is Cc1cc(C#N)cc2nc(-c3ccc(/C=C/C(=O)OC(C)(C)C)cc3)oc12.
What is the InChIKey of tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
The InChIKey is BTRLVPUESNLJAH-JXMROGBWSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-14-11-16(13-23)12-18-20(14)26-21(24-18)17-8-5-15(6-9-17)7-10-19(25)27-22(2,3)4/h5-12H,1-4H3/b10-7+.
What are the key properties of tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 24738198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).