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

C11H11BrO3 — CID 61392204

IUPAC3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C11H11BrO3/c1-2-15-11-8(6-7-10(13)14)4-3-5-9(11)12/h3-7H,2H2,1H3,(H,13,14)
InChIKeyYRKYIWFGGQWFBK-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.95
Rot. Bonds4

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

3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid (PubChem CID 61392204) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
PubChem CID61392204
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
SMILESCCOc1c(Br)cccc1C=CC(=O)O
InChIInChI=1S/C11H11BrO3/c1-2-15-11-8(6-7-10(13)14)4-3-5-9(11)12/h3-7H,2H2,1H3,(H,13,14)
InChIKeyYRKYIWFGGQWFBK-UHFFFAOYSA-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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Related Compounds

3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76899357
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 76899358
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003833

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid (CID 61392204) is 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid is CCOc1c(Br)cccc1C=CC(=O)O.
What is the InChIKey of 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is YRKYIWFGGQWFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-2-15-11-8(6-7-10(13)14)4-3-5-9(11)12/h3-7H,2H2,1H3,(H,13,14).
What are the key properties of 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid?
3-(3-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 3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 61392204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).