(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate

C21H25NO3 — CID 42307663

IUPAC(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
SMILESCC[NH+](CC)CCOc1ccccc1/C=C(\C(=O)[O-])c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-22(4-2)14-15-25-20-13-9-8-12-18(20)16-19(21(23)24)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,24)/b19-16-
InChIKeyPEXKNAJQIRFXPF-MNDPQUGUSA-N
MW339.44 g/mol
LogP1.28
Rot. Bonds9

About (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate

(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate (PubChem CID 42307663) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
PubChem CID42307663
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
SMILESCC[NH+](CC)CCOc1ccccc1/C=C(\C(=O)[O-])c1ccccc1
InChIInChI=1S/C21H25NO3/c1-3-22(4-2)14-15-25-20-13-9-8-12-18(20)16-19(21(23)24)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,24)/b19-16-
InChIKeyPEXKNAJQIRFXPF-MNDPQUGUSA-N
XLogP1.28
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
The IUPAC name of (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate (CID 42307663) is (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate is CC[NH+](CC)CCOc1ccccc1/C=C(\C(=O)[O-])c1ccccc1.
What is the InChIKey of (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
The InChIKey is PEXKNAJQIRFXPF-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-22(4-2)14-15-25-20-13-9-8-12-18(20)16-19(21(23)24)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,24)/b19-16-.
What are the key properties of (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate has a molecular weight of 339.44 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 42307663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).