ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate

C28H26O4 — CID 134842010

IUPACethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)[C@@H](C(=O)/C=C(/C)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O4/c1-3-32-28(31)26(27(30)23-17-11-6-12-18-23)25(22-15-9-5-10-16-22)24(29)19-20(2)21-13-7-4-8-14-21/h4-19,25-26H,3H2,1-2H3/b20-19-/t25-,26?/m1/s1
InChIKeyKVYVDQOYIDWGDW-WDVKWTBSSA-N
MW426.51 g/mol
LogP5.51
Rot. Bonds9

About ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate

ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate (PubChem CID 134842010) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate.

Molecular Properties

Compound Nameethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
PubChem CID134842010
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Nameethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)[C@@H](C(=O)/C=C(/C)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O4/c1-3-32-28(31)26(27(30)23-17-11-6-12-18-23)25(22-15-9-5-10-16-22)24(29)19-20(2)21-13-7-4-8-14-21/h4-19,25-26H,3H2,1-2H3/b20-19-/t25-,26?/m1/s1
InChIKeyKVYVDQOYIDWGDW-WDVKWTBSSA-N
XLogP5.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 102417452
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ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
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ethyl 3-benzoyl-4-oxo-4-phenyl-2-thiophen-3-ylbutanoate
CID 172994244
ethyl 5-oxo-3,4,5-triphenylpentanoate
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ethyl 2-benzoyl-3,5-dimethyl-4-oxohex-5-enoate
CID 15882365
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
3-ethoxy-5-phenylhexa-2,4-dienoic acid
CID 71373190
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
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CID 7204861
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CID 98056042

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate?
The IUPAC name of ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate (CID 134842010) is ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate.
What is the SMILES notation for ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate?
The canonical SMILES for ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate is CCOC(=O)C(C(=O)c1ccccc1)[C@@H](C(=O)/C=C(/C)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate?
The InChIKey is KVYVDQOYIDWGDW-WDVKWTBSSA-N. The full InChI is InChI=1S/C28H26O4/c1-3-32-28(31)26(27(30)23-17-11-6-12-18-23)25(22-15-9-5-10-16-22)24(29)19-20(2)21-13-7-4-8-14-21/h4-19,25-26H,3H2,1-2H3/b20-19-/t25-,26?/m1/s1.
What are the key properties of ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate?
ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate has a molecular weight of 426.51 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate is sourced from PubChem (CID 134842010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).