(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid

C15H20BrNO4 — CID 42263151

IUPAC(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)cc(Br)c1OCCN(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
LogP2.89
Rot. Bonds8

About (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid (PubChem CID 42263151) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
PubChem CID42263151
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)cc(Br)c1OCCN(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
XLogP2.89
TPSA59.00 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 ≤ 52.89
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

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
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate
CID 42263150
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
2-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 43626932
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid (CID 42263151) is (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)cc(Br)c1OCCN(C)C.
What is the InChIKey of (E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
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-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.89, 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-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 42263151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).