prop-2-enyl 3-bromo-4-ethoxybenzoate

C12H13BrO3 — CID 54793268

IUPACprop-2-enyl 3-bromo-4-ethoxybenzoate
SMILESC=CCOC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-3-7-16-12(14)9-5-6-11(15-4-2)10(13)8-9/h3,5-6,8H,1,4,7H2,2H3
InChIKeyWEUYEXCVNVNKGQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.19
Rot. Bonds5

About prop-2-enyl 3-bromo-4-ethoxybenzoate

prop-2-enyl 3-bromo-4-ethoxybenzoate (PubChem CID 54793268) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is prop-2-enyl 3-bromo-4-ethoxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-bromo-4-ethoxybenzoate
PubChem CID54793268
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameprop-2-enyl 3-bromo-4-ethoxybenzoate
SMILESC=CCOC(=O)c1ccc(OCC)c(Br)c1
InChIInChI=1S/C12H13BrO3/c1-3-7-16-12(14)9-5-6-11(15-4-2)10(13)8-9/h3,5-6,8H,1,4,7H2,2H3
InChIKeyWEUYEXCVNVNKGQ-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
prop-2-enyl 4-[(3-bromophenyl)methoxy]-3-ethoxybenzoate
CID 91683346
3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
prop-2-enyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoate
CID 91682098
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
ethyl 3,4-diethoxybenzoate
CID 586407
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-bromo-4-ethoxybenzoate?
The IUPAC name of prop-2-enyl 3-bromo-4-ethoxybenzoate (CID 54793268) is prop-2-enyl 3-bromo-4-ethoxybenzoate.
What is the SMILES notation for prop-2-enyl 3-bromo-4-ethoxybenzoate?
The canonical SMILES for prop-2-enyl 3-bromo-4-ethoxybenzoate is C=CCOC(=O)c1ccc(OCC)c(Br)c1.
What is the InChIKey of prop-2-enyl 3-bromo-4-ethoxybenzoate?
The InChIKey is WEUYEXCVNVNKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-7-16-12(14)9-5-6-11(15-4-2)10(13)8-9/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of prop-2-enyl 3-bromo-4-ethoxybenzoate?
prop-2-enyl 3-bromo-4-ethoxybenzoate has a molecular weight of 285.14 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-bromo-4-ethoxybenzoate is sourced from PubChem (CID 54793268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).