1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate

C20H21NO3 — CID 137234699

IUPAC1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate
SMILESCCOC(=O)C(CC)=C([O-])[N+](=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-18(20(23)24-4-2)19(22)21(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3
InChIKeyNIGOFBCUCGQUME-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.99
Rot. Bonds6

About 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate

1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate (PubChem CID 137234699) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate.

Molecular Properties

Compound Name1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate
PubChem CID137234699
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate
SMILESCCOC(=O)C(CC)=C([O-])[N+](=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-3-18(20(23)24-4-2)19(22)21(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3
InChIKeyNIGOFBCUCGQUME-UHFFFAOYSA-N
XLogP2.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

N-(2-ethoxy-2-oxoethyl)-1-phenylmethanimine oxide
CID 6111601
N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide
CID 98535720
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-methylsulfonyl-3-phenylprop-2-enoate
CID 12604139
ethyl (E)-2,4-dioxo-6-phenylhex-5-enoate
CID 5374346
benzylidene-[(Z)-1-hydroxy-3-methoxy-3-oxo-1-phenylprop-1-en-2-yl]-phenylazanium
CID 134924780
benzylidene-[(Z)-1-cyano-2-hydroxy-3-methoxy-3-oxoprop-1-enyl]-phenylazanium
CID 134924541
ethyl (2E,4E)-2-benzyl-3-ethoxy-5-phenylpenta-2,4-dienoate
CID 10019913
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071

Frequently Asked Questions

What is the IUPAC name of 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate?
The IUPAC name of 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate (CID 137234699) is 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate.
What is the SMILES notation for 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate?
The canonical SMILES for 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate is CCOC(=O)C(CC)=C([O-])[N+](=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate?
The InChIKey is NIGOFBCUCGQUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-18(20(23)24-4-2)19(22)21(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3.
What are the key properties of 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate?
1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate has a molecular weight of 323.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzylidene(phenyl)azaniumyl]-2-ethoxycarbonylbut-1-en-1-olate is sourced from PubChem (CID 137234699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).