(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate

C15H21NO4 — CID 42305081

IUPAC(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+](C)C
InChIInChI=1S/C15H21NO4/c1-4-19-14-11-12(6-8-15(17)18)5-7-13(14)20-10-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyLSAXTIARPVIMFO-SOFGYWHQSA-N
MW279.34 g/mol
LogP-0.63
Rot. Bonds8

About (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate

(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate (PubChem CID 42305081) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
PubChem CID42305081
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+](C)C
InChIInChI=1S/C15H21NO4/c1-4-19-14-11-12(6-8-15(17)18)5-7-13(14)20-10-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyLSAXTIARPVIMFO-SOFGYWHQSA-N
XLogP-0.63
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102490
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42255401
4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxybenzoate
CID 42338947
(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-[4-[2-[cyclohexyl(methyl)azaniumyl]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 39102696
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate
CID 19421516
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate (CID 42305081) is (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+](C)C.
What is the InChIKey of (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is LSAXTIARPVIMFO-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-19-14-11-12(6-8-15(17)18)5-7-13(14)20-10-9-16(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of -0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 42305081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).