ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate

C27H22O4 — CID 154720830

IUPACethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]1(c2ccccc2)OC(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C27H22O4/c1-2-30-23(28)18-19-27(22-16-10-5-11-17-22)25(21-14-8-4-9-15-21)24(26(29)31-27)20-12-6-3-7-13-20/h3-19H,2H2,1H3/b19-18+/t27-/m1/s1
InChIKeySDCIHYOSXIBCIJ-SRUCCPAXSA-N
MW410.47 g/mol
LogP5.17
Rot. Bonds6

About ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate

ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate (PubChem CID 154720830) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate
PubChem CID154720830
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Nameethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@]1(c2ccccc2)OC(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C27H22O4/c1-2-30-23(28)18-19-27(22-16-10-5-11-17-22)25(21-14-8-4-9-15-21)24(26(29)31-27)20-12-6-3-7-13-20/h3-19H,2H2,1H3/b19-18+/t27-/m1/s1
InChIKeySDCIHYOSXIBCIJ-SRUCCPAXSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (E)-5-(4-hydroxy-3-methyl-2-phenyloxet-2-yl)pent-2-enoate
CID 101194191
ethyl (E)-3-(2-amino-3-oxo-1-benzofuran-2-yl)prop-2-enoate
CID 54598149
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
1-O-ethyl 2-O-[(1S,5R)-5-methyl-4-oxo-1,2,3-triphenylcyclopent-2-en-1-yl] oxalate
CID 91163780
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
ethyl (Z)-4-(N-methylanilino)-4-oxobut-2-enoate
CID 6152798
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate (CID 154720830) is ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@]1(c2ccccc2)OC(=O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate?
The InChIKey is SDCIHYOSXIBCIJ-SRUCCPAXSA-N. The full InChI is InChI=1S/C27H22O4/c1-2-30-23(28)18-19-27(22-16-10-5-11-17-22)25(21-14-8-4-9-15-21)24(26(29)31-27)20-12-6-3-7-13-20/h3-19H,2H2,1H3/b19-18+/t27-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R)-5-oxo-2,3,4-triphenylfuran-2-yl]prop-2-enoate is sourced from PubChem (CID 154720830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).