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

C25H25NO6 — CID 139706536

IUPACethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1OC(C)=O
InChIInChI=1S/C25H25NO6/c1-4-29-24(28)13-11-19-10-12-21(16-23(19)32-18(3)27)30-15-14-22-17(2)31-25(26-22)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3/b13-11+
InChIKeyKOWOUNTUFDLTGI-ACCUITESSA-N
MW435.48 g/mol
LogP4.77
Rot. Bonds9

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

ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate (PubChem CID 139706536) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
PubChem CID139706536
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Nameethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1OC(C)=O
InChIInChI=1S/C25H25NO6/c1-4-29-24(28)13-11-19-10-12-21(16-23(19)32-18(3)27)30-15-14-22-17(2)31-25(26-22)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3/b13-11+
InChIKeyKOWOUNTUFDLTGI-ACCUITESSA-N
XLogP4.77
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(methoxymethoxy)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 139706521
ethyl (E)-3-[4-[2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]prop-2-enoate
CID 86751224
2-[(4-methoxyphenyl)methoxy]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzaldehyde
CID 18003549
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
ethyl (E)-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzofuran-2-yl]prop-2-enoate
CID 19694380
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
ethyl 2-[2-butyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]acetate
CID 69312031
ethyl (2E,4E)-5-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienoate
CID 86750133
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
(2S)-2-ethoxy-3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10201568
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate (CID 139706536) is ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1OC(C)=O.
What is the InChIKey of ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate?
The InChIKey is KOWOUNTUFDLTGI-ACCUITESSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-29-24(28)13-11-19-10-12-21(16-23(19)32-18(3)27)30-15-14-22-17(2)31-25(26-22)20-8-6-5-7-9-20/h5-13,16H,4,14-15H2,1-3H3/b13-11+.
What are the key properties of ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate has a molecular weight of 435.48 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 139706536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).