(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid

C14H15BrO4 — CID 60872249

IUPAC(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESC=C(Br)COc1ccc(/C=C/C(=O)O)cc1OCC
InChIInChI=1S/C14H15BrO4/c1-3-18-13-8-11(5-7-14(16)17)4-6-12(13)19-9-10(2)15/h4-8H,2-3,9H2,1H3,(H,16,17)/b7-5+
InChIKeyMEEGYIHIMJBFNR-FNORWQNLSA-N
MW327.17 g/mol
LogP3.47
Rot. Bonds7

About (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 60872249) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID60872249
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
SMILESC=C(Br)COc1ccc(/C=C/C(=O)O)cc1OCC
InChIInChI=1S/C14H15BrO4/c1-3-18-13-8-11(5-7-14(16)17)4-6-12(13)19-9-10(2)15/h4-8H,2-3,9H2,1H3,(H,16,17)/b7-5+
InChIKeyMEEGYIHIMJBFNR-FNORWQNLSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
3-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 29018211
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
(E)-3-[3-ethoxy-4-(3-phenylpropoxy)phenyl]prop-2-enoic acid
CID 22680088
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid (CID 60872249) is (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid is C=C(Br)COc1ccc(/C=C/C(=O)O)cc1OCC.
What is the InChIKey of (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is MEEGYIHIMJBFNR-FNORWQNLSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-3-18-13-8-11(5-7-14(16)17)4-6-12(13)19-9-10(2)15/h4-8H,2-3,9H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 60872249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).