ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate

C21H20N2O3 — CID 86919307

IUPACethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCc2cc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H20N2O3/c1-2-25-21(24)13-10-16-8-11-18(12-9-16)22-15-19-14-20(23-26-19)17-6-4-3-5-7-17/h3-14,22H,2,15H2,1H3/b13-10+
InChIKeyUAHIHKANQDXVFQ-JLHYYAGUSA-N
MW348.40 g/mol
LogP4.53
Rot. Bonds7

About ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate (PubChem CID 86919307) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate
PubChem CID86919307
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Nameethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NCc2cc(-c3ccccc3)no2)cc1
InChIInChI=1S/C21H20N2O3/c1-2-25-21(24)13-10-16-8-11-18(12-9-16)22-15-19-14-20(23-26-19)17-6-4-3-5-7-17/h3-14,22H,2,15H2,1H3/b13-10+
InChIKeyUAHIHKANQDXVFQ-JLHYYAGUSA-N
XLogP4.53
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate
CID 58032908
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CID 52702881
(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55475691
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
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CID 27054734
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CID 74542837
ethyl 3-[4-(14-trimethylsilyltetradecylamino)phenyl]prop-2-enoate
CID 54047966
ethyl (E)-3-[4-(2-methoxyethylamino)phenyl]prop-2-enoate
CID 22113287
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16605202
ethyl (E)-3-[4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]prop-2-enoate
CID 30640089
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate (CID 86919307) is ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NCc2cc(-c3ccccc3)no2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate?
The InChIKey is UAHIHKANQDXVFQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-25-21(24)13-10-16-8-11-18(12-9-16)22-15-19-14-20(23-26-19)17-6-4-3-5-7-17/h3-14,22H,2,15H2,1H3/b13-10+.
What are the key properties of ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 86919307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).