(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid

C12H13BrO3 — CID 170872964

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid
SMILESCCOc1ccc(Br)cc1/C=C(\C)C(=O)O
InChIInChI=1S/C12H13BrO3/c1-3-16-11-5-4-10(13)7-9(11)6-8(2)12(14)15/h4-7H,3H2,1-2H3,(H,14,15)/b8-6+
InChIKeyQHQIEGLKTRDLKZ-SOFGYWHQSA-N
MW285.14 g/mol
LogP3.34
Rot. Bonds4

About (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 170872964) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID170872964
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid
SMILESCCOc1ccc(Br)cc1/C=C(\C)C(=O)O
InChIInChI=1S/C12H13BrO3/c1-3-16-11-5-4-10(13)7-9(11)6-8(2)12(14)15/h4-7H,3H2,1-2H3,(H,14,15)/b8-6+
InChIKeyQHQIEGLKTRDLKZ-SOFGYWHQSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377573
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622
(E)-3-[5-bromo-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 43309807
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
5-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 50885110
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1293345
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid (CID 170872964) is (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid is CCOc1ccc(Br)cc1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is QHQIEGLKTRDLKZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-11-5-4-10(13)7-9(11)6-8(2)12(14)15/h4-7H,3H2,1-2H3,(H,14,15)/b8-6+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 285.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170872964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).