benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium

C23H20NO3+ — CID 134924780

IUPACbenzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium
SMILESCOC(=O)C(=C(/O)c1ccccc1)/[N+](=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO3/c1-27-23(26)21(22(25)19-13-7-3-8-14-19)24(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-17H,1H3/p+1/b24-17+
InChIKeyUOORJJURPUJJIQ-JJIBRWJFSA-O
MW358.42 g/mol
LogP4.55
Rot. Bonds5

About benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium

benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium (PubChem CID 134924780) has the molecular formula C23H20NO3+ and a molecular weight of 358.42 g/mol. Its IUPAC name is benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium.

Molecular Properties

Compound Namebenzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium
PubChem CID134924780
Molecular FormulaC23H20NO3+
Molecular Weight358.42 g/mol
Exact Mass358.14
IUPAC Namebenzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium
SMILESCOC(=O)C(=C(/O)c1ccccc1)/[N+](=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19NO3/c1-27-23(26)21(22(25)19-13-7-3-8-14-19)24(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-17H,1H3/p+1/b24-17+
InChIKeyUOORJJURPUJJIQ-JJIBRWJFSA-O
XLogP4.55
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium
CID 134924541
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
[(Z)-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl] benzoate
CID 134873004
methyl (2Z)-2-methyl-5,5-diphenylpenta-2,4-dienoate
CID 18740011
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424

Frequently Asked Questions

What is the IUPAC name of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium?
The IUPAC name of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium (CID 134924780) is benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium.
What is the SMILES notation for benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium?
The canonical SMILES for benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium is COC(=O)C(=C(/O)c1ccccc1)/[N+](=C/c1ccccc1)c1ccccc1.
What is the InChIKey of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium?
The InChIKey is UOORJJURPUJJIQ-JJIBRWJFSA-O. The full InChI is InChI=1S/C23H19NO3/c1-27-23(26)21(22(25)19-13-7-3-8-14-19)24(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-17H,1H3/p+1/b24-17+.
What are the key properties of benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium?
benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium has a molecular weight of 358.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium is sourced from PubChem (CID 134924780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).