(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate

C15H20BrNO4 — CID 42263150

IUPAC(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)[O-])cc(Br)c1OCC[NH+](C)C
InChIInChI=1S/C15H20BrNO4/c1-4-20-13-10-11(5-6-14(18)19)9-12(16)15(13)21-8-7-17(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)/b6-5+
InChIKeyIDYBTUCXGXIQEM-AATRIKPKSA-N
MW358.23 g/mol
LogP0.13
Rot. Bonds8

About (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate

(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate (PubChem CID 42263150) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate
PubChem CID42263150
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)[O-])cc(Br)c1OCC[NH+](C)C
InChIInChI=1S/C15H20BrNO4/c1-4-20-13-10-11(5-6-14(18)19)9-12(16)15(13)21-8-7-17(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)/b6-5+
InChIKeyIDYBTUCXGXIQEM-AATRIKPKSA-N
XLogP0.13
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 50.13
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-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
CID 7832383
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102490
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 169482858
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate (CID 42263150) is (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)[O-])cc(Br)c1OCC[NH+](C)C.
What is the InChIKey of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate?
The InChIKey is IDYBTUCXGXIQEM-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-4-20-13-10-11(5-6-14(18)19)9-12(16)15(13)21-8-7-17(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate?
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate has a molecular weight of 358.23 g/mol, XLogP of 0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 42263150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).