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

C11H11BrO3 — CID 733906

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C11H11BrO3/c1-2-15-10-5-4-9(12)7-8(10)3-6-11(13)14/h3-7H,2H2,1H3,(H,13,14)/b6-3+
InChIKeyZMQAXIQIWCZKPZ-ZZXKWVIFSA-N
MW271.11 g/mol
LogP2.95
Rot. Bonds4

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

(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid (PubChem CID 733906) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid
PubChem CID733906
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)O
InChIInChI=1S/C11H11BrO3/c1-2-15-10-5-4-9(12)7-8(10)3-6-11(13)14/h3-7H,2H2,1H3,(H,13,14)/b6-3+
InChIKeyZMQAXIQIWCZKPZ-ZZXKWVIFSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid (CID 733906) is (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid is CCOc1ccc(Br)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is ZMQAXIQIWCZKPZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-2-15-10-5-4-9(12)7-8(10)3-6-11(13)14/h3-7H,2H2,1H3,(H,13,14)/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid?
(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.95, 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)prop-2-enoic acid is sourced from PubChem (CID 733906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).