diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium

C21H26NO3+ — CID 8829895

IUPACdiethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(C(=O)/C=C/c2cccc(O)c2)ccc1OC
InChIInChI=1S/C21H25NO3/c1-4-22(5-2)15-18-14-17(10-12-21(18)25-3)20(24)11-9-16-7-6-8-19(23)13-16/h6-14,23H,4-5,15H2,1-3H3/p+1/b11-9+
InChIKeyFKYZKOJMPYGHKL-PKNBQFBNSA-O
MW340.44 g/mol
LogP2.72
Rot. Bonds8

About diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium

diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium (PubChem CID 8829895) has the molecular formula C21H26NO3+ and a molecular weight of 340.44 g/mol. Its IUPAC name is diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium
PubChem CID8829895
Molecular FormulaC21H26NO3+
Molecular Weight340.44 g/mol
Exact Mass340.19
IUPAC Namediethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(C(=O)/C=C/c2cccc(O)c2)ccc1OC
InChIInChI=1S/C21H25NO3/c1-4-22(5-2)15-18-14-17(10-12-21(18)25-3)20(24)11-9-16-7-6-8-19(23)13-16/h6-14,23H,4-5,15H2,1-3H3/p+1/b11-9+
InChIKeyFKYZKOJMPYGHKL-PKNBQFBNSA-O
XLogP2.72
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium with MolForge

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
CID 19562837
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
2-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 18271783
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 52644018
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566786
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445

Frequently Asked Questions

What is the IUPAC name of diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium?
The IUPAC name of diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium (CID 8829895) is diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium?
The canonical SMILES for diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium is CC[NH+](CC)Cc1cc(C(=O)/C=C/c2cccc(O)c2)ccc1OC.
What is the InChIKey of diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium?
The InChIKey is FKYZKOJMPYGHKL-PKNBQFBNSA-O. The full InChI is InChI=1S/C21H25NO3/c1-4-22(5-2)15-18-14-17(10-12-21(18)25-3)20(24)11-9-16-7-6-8-19(23)13-16/h6-14,23H,4-5,15H2,1-3H3/p+1/b11-9+.
What are the key properties of diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium?
diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium has a molecular weight of 340.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium is sourced from PubChem (CID 8829895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).