ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate

C25H23NO4 — CID 67619983

IUPACethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)c1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1
InChIInChI=1S/C25H23NO4/c1-4-28-24(27)12-16(2)19-10-11-23-20(13-19)14-21(30-23)15-22-17(3)29-25(26-22)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3/b16-12-
InChIKeyVKSCBNKVATWWBU-VBKFSLOCSA-N
MW401.46 g/mol
LogP5.95
Rot. Bonds6

About ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate

ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate (PubChem CID 67619983) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate
PubChem CID67619983
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Nameethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate
SMILESCCOC(=O)/C=C(/C)c1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1
InChIInChI=1S/C25H23NO4/c1-4-28-24(27)12-16(2)19-10-11-23-20(13-19)14-21(30-23)15-22-17(3)29-25(26-22)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3/b16-12-
InChIKeyVKSCBNKVATWWBU-VBKFSLOCSA-N
XLogP5.95
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
CID 10671958
(E)-3-[2-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-en-1-ol
CID 67620240
[(E)-4-(carbamoylamino)-2-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enyl] methyl carbonate
CID 67635245
ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate
CID 10550862
2-(3-hydroxypropoxy)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 10836630
4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 10836339
ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 10837705
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10758885
[[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-6-yl]-phenylmethyl] propanoate
CID 57207829
2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10667776
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
ethyl (E)-3-[2-acetyloxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 139706536

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate (CID 67619983) is ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate is CCOC(=O)/C=C(/C)c1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1.
What is the InChIKey of ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate?
The InChIKey is VKSCBNKVATWWBU-VBKFSLOCSA-N. The full InChI is InChI=1S/C25H23NO4/c1-4-28-24(27)12-16(2)19-10-11-23-20(13-19)14-21(30-23)15-22-17(3)29-25(26-22)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3/b16-12-.
What are the key properties of ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate?
ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate has a molecular weight of 401.46 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate is sourced from PubChem (CID 67619983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).