phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate

C24H18O3 — CID 140997270

IUPACphenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate
SMILESO=C(C=Cc1ccccc1)C(=Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H18O3/c25-23(17-16-19-10-4-1-5-11-19)22(18-20-12-6-2-7-13-20)24(26)27-21-14-8-3-9-15-21/h1-18H
InChIKeyWBAXQSKSWINAEA-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.96
Rot. Bonds6

About phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate

phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate (PubChem CID 140997270) has the molecular formula C24H18O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate.

Molecular Properties

Compound Namephenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate
PubChem CID140997270
Molecular FormulaC24H18O3
Molecular Weight354.41 g/mol
Exact Mass354.13
IUPAC Namephenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate
SMILESO=C(C=Cc1ccccc1)C(=Cc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C24H18O3/c25-23(17-16-19-10-4-1-5-11-19)22(18-20-12-6-2-7-13-20)24(26)27-21-14-8-3-9-15-21/h1-18H
InChIKeyWBAXQSKSWINAEA-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
CID 175947090
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 11091687
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate?
The IUPAC name of phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate (CID 140997270) is phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate.
What is the SMILES notation for phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate?
The canonical SMILES for phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate is O=C(C=Cc1ccccc1)C(=Cc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate?
The InChIKey is WBAXQSKSWINAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3/c25-23(17-16-19-10-4-1-5-11-19)22(18-20-12-6-2-7-13-20)24(26)27-21-14-8-3-9-15-21/h1-18H.
What are the key properties of phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate?
phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate has a molecular weight of 354.41 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-benzylidene-3-oxo-5-phenylpent-4-enoate is sourced from PubChem (CID 140997270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).