5-benzoyl-6-oxo-6-phenylhex-2-enal

C19H16O3 — CID 173141184

IUPAC5-benzoyl-6-oxo-6-phenylhex-2-enal
SMILESO=CC=CCC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H16O3/c20-14-8-7-13-17(18(21)15-9-3-1-4-10-15)19(22)16-11-5-2-6-12-16/h1-12,14,17H,13H2
InChIKeyRDVBIUMPFAQYIY-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.51
Rot. Bonds7

About 5-benzoyl-6-oxo-6-phenylhex-2-enal

5-benzoyl-6-oxo-6-phenylhex-2-enal (PubChem CID 173141184) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-benzoyl-6-oxo-6-phenylhex-2-enal.

Molecular Properties

Compound Name5-benzoyl-6-oxo-6-phenylhex-2-enal
PubChem CID173141184
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name5-benzoyl-6-oxo-6-phenylhex-2-enal
SMILESO=CC=CCC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H16O3/c20-14-8-7-13-17(18(21)15-9-3-1-4-10-15)19(22)16-11-5-2-6-12-16/h1-12,14,17H,13H2
InChIKeyRDVBIUMPFAQYIY-UHFFFAOYSA-N
XLogP3.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1-(2-methylphenyl)-3-phenyl-2-(3-phenylprop-2-enyl)propane-1,3-dione
CID 164898904
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
2-(cyclopenta-2,4-dien-1-ylmethyl)-1,3-diphenylpropane-1,3-dione
CID 15564916
2-benzoyl-4-bromopent-4-enoic acid
CID 142685520
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
(2R)-4-methyl-1-phenyl-2-prop-2-enylpentane-1,3-dione
CID 101163136
(2E)-6-methyl-5-phenylhepta-2,6-dienal
CID 10856505
(E)-5-phenylhept-2-enal
CID 122379804
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
[(E)-6-oxohex-4-enyl] benzoate
CID 102059213

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-oxo-6-phenylhex-2-enal?
The IUPAC name of 5-benzoyl-6-oxo-6-phenylhex-2-enal (CID 173141184) is 5-benzoyl-6-oxo-6-phenylhex-2-enal.
What is the SMILES notation for 5-benzoyl-6-oxo-6-phenylhex-2-enal?
The canonical SMILES for 5-benzoyl-6-oxo-6-phenylhex-2-enal is O=CC=CCC(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 5-benzoyl-6-oxo-6-phenylhex-2-enal?
The InChIKey is RDVBIUMPFAQYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c20-14-8-7-13-17(18(21)15-9-3-1-4-10-15)19(22)16-11-5-2-6-12-16/h1-12,14,17H,13H2.
What are the key properties of 5-benzoyl-6-oxo-6-phenylhex-2-enal?
5-benzoyl-6-oxo-6-phenylhex-2-enal has a molecular weight of 292.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-oxo-6-phenylhex-2-enal is sourced from PubChem (CID 173141184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).