dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

C24H29NO4 — CID 6433751

IUPACdimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C/c1ccccc1CCc1ccccc1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C20H25N.C4H4O4/c1-21(2)17-9-8-14-19-12-6-7-13-20(19)16-15-18-10-4-3-5-11-18;5-3(6)1-2-4(7)8/h3-8,10-14H,9,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b14-8+;2-1+
InChIKeyMBSSHJGQLVTPPJ-BKENZMPASA-N
MW395.50 g/mol
LogP1.40
Rot. Bonds9

About dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433751) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433751
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namedimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CC/C=C/c1ccccc1CCc1ccccc1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C20H25N.C4H4O4/c1-21(2)17-9-8-14-19-12-6-7-13-20(19)16-15-18-10-4-3-5-11-18;5-3(6)1-2-4(7)8/h3-8,10-14H,9,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b14-8+;2-1+
InChIKeyMBSSHJGQLVTPPJ-BKENZMPASA-N
XLogP1.40
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 6433751) is dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CC/C=C/c1ccccc1CCc1ccccc1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is MBSSHJGQLVTPPJ-BKENZMPASA-N. The full InChI is InChI=1S/C20H25N.C4H4O4/c1-21(2)17-9-8-14-19-12-6-7-13-20(19)16-15-18-10-4-3-5-11-18;5-3(6)1-2-4(7)8/h3-8,10-14H,9,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b14-8+;2-1+.
What are the key properties of dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 395.50 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-4-[2-(2-phenylethyl)phenyl]but-3-enyl]azanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).