benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium

C18H15N2O3+ — CID 134924541

IUPACbenzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium
SMILESCOC(=O)/C(O)=C(C#N)/[N+](=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14N2O3/c1-23-18(22)17(21)16(12-19)20(15-10-6-3-7-11-15)13-14-8-4-2-5-9-14/h2-11,13H,1H3/p+1/b17-16-,20-13-
InChIKeyUEDGKSOEAFCHPE-FVCYYYLCSA-O
MW307.33 g/mol
LogP2.92
Rot. Bonds4

About benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium

benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium (PubChem CID 134924541) has the molecular formula C18H15N2O3+ and a molecular weight of 307.33 g/mol. Its IUPAC name is benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium.

Molecular Properties

Compound Namebenzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium
PubChem CID134924541
Molecular FormulaC18H15N2O3+
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Namebenzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium
SMILESCOC(=O)/C(O)=C(C#N)/[N+](=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14N2O3/c1-23-18(22)17(21)16(12-19)20(15-10-6-3-7-11-15)13-14-8-4-2-5-9-14/h2-11,13H,1H3/p+1/b17-16-,20-13-
InChIKeyUEDGKSOEAFCHPE-FVCYYYLCSA-O
XLogP2.92
TPSA73.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium
CID 134924780
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767

Frequently Asked Questions

What is the IUPAC name of benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium?
The IUPAC name of benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium (CID 134924541) is benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium.
What is the SMILES notation for benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium?
The canonical SMILES for benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium is COC(=O)/C(O)=C(C#N)/[N+](=C\c1ccccc1)c1ccccc1.
What is the InChIKey of benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium?
The InChIKey is UEDGKSOEAFCHPE-FVCYYYLCSA-O. The full InChI is InChI=1S/C18H14N2O3/c1-23-18(22)17(21)16(12-19)20(15-10-6-3-7-11-15)13-14-8-4-2-5-9-14/h2-11,13H,1H3/p+1/b17-16-,20-13-.
What are the key properties of benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium?
benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium has a molecular weight of 307.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium is sourced from PubChem (CID 134924541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).