1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone

C23H23NO2 — CID 143668322

IUPAC1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone
SMILESC=C(N)/C=C\C(=C/C)OC(=C)c1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H23NO2/c1-5-23(15-6-16(2)24)26-18(4)20-9-13-22(14-10-20)21-11-7-19(8-12-21)17(3)25/h5-15H,2,4,24H2,1,3H3/b15-6-,23-5+
InChIKeyPNLVRTWLFPZBJQ-PTPQLWPUSA-N
MW345.44 g/mol
LogP5.48
Rot. Bonds7

About 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone

1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone (PubChem CID 143668322) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone
PubChem CID143668322
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone
SMILESC=C(N)/C=C\C(=C/C)OC(=C)c1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H23NO2/c1-5-23(15-6-16(2)24)26-18(4)20-9-13-22(14-10-20)21-11-7-19(8-12-21)17(3)25/h5-15H,2,4,24H2,1,3H3/b15-6-,23-5+
InChIKeyPNLVRTWLFPZBJQ-PTPQLWPUSA-N
XLogP5.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707200
(3E)-3-[(4-acetylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 155565259
Methanone, [4-(ethoxymethyl)phenyl]phenyl-
CID 3085642
4-Acetyl-4'-methoxymethyl-biphenyl
CID 22082029
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
CID 11291218
Acetophenone, 4-(benzyloxymethyl)-
CID 561791
[(2E,4Z)-5-ethoxy-1,5-bis(4-methylphenyl)penta-2,4-dienylidene]-ethyloxidanium perchlorate
CID 11026463
1-[4-[(Z)-1-methoxy-2-phenylethenyl]phenyl]ethanone
CID 12007325
(2,2-dimethyl-5-phenyl-3H-furan-4-yl)-phenylmethanone
CID 14762632
Benzoylmethylphenylather
CID 129641711
[4-(1-Butoxyethenyl)phenyl]-phenylmethanone
CID 134834097
[(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-ethyloxidanium
CID 11048599

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone (CID 143668322) is 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone is C=C(N)/C=C\C(=C/C)OC(=C)c1ccc(-c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone?
The InChIKey is PNLVRTWLFPZBJQ-PTPQLWPUSA-N. The full InChI is InChI=1S/C23H23NO2/c1-5-23(15-6-16(2)24)26-18(4)20-9-13-22(14-10-20)21-11-7-19(8-12-21)17(3)25/h5-15H,2,4,24H2,1,3H3/b15-6-,23-5+.
What are the key properties of 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone?
1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone has a molecular weight of 345.44 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]oxyethenyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 143668322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).