2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde

C18H16O3 — CID 101421185

IUPAC2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde
SMILESCC(=O)/C=C(/COc1ccccc1C=O)c1ccccc1
InChIInChI=1S/C18H16O3/c1-14(20)11-17(15-7-3-2-4-8-15)13-21-18-10-6-5-9-16(18)12-19/h2-12H,13H2,1H3/b17-11-
InChIKeyLMTLLXVGASAIAV-BOPFTXTBSA-N
MW280.32 g/mol
LogP3.55
Rot. Bonds6

About 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde

2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde (PubChem CID 101421185) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde.

Molecular Properties

Compound Name2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde
PubChem CID101421185
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde
SMILESCC(=O)/C=C(/COc1ccccc1C=O)c1ccccc1
InChIInChI=1S/C18H16O3/c1-14(20)11-17(15-7-3-2-4-8-15)13-21-18-10-6-5-9-16(18)12-19/h2-12H,13H2,1H3/b17-11-
InChIKeyLMTLLXVGASAIAV-BOPFTXTBSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 172655034
methyl 2-(2-formylphenoxy)acetate
CID 5151625
2-(2-formylphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7762724
2-(2-formylphenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 54857035
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
5-bromo-4-phenylpent-3-en-2-one
CID 54089835
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-(2-formylphenoxy)-N-(2-phenylbutyl)acetamide
CID 78801691
ethyl (2-formylphenoxy)methyl carbonate
CID 87319171
N-[2-(2-formylphenoxy)ethyl]-N-methylacetamide
CID 82037026
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608944

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde?
The IUPAC name of 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde (CID 101421185) is 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde.
What is the SMILES notation for 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde?
The canonical SMILES for 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde is CC(=O)/C=C(/COc1ccccc1C=O)c1ccccc1.
What is the InChIKey of 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde?
The InChIKey is LMTLLXVGASAIAV-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H16O3/c1-14(20)11-17(15-7-3-2-4-8-15)13-21-18-10-6-5-9-16(18)12-19/h2-12H,13H2,1H3/b17-11-.
What are the key properties of 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde?
2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde has a molecular weight of 280.32 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde is sourced from PubChem (CID 101421185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).