prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate

C15H19BrO3 — CID 54793288

IUPACprop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
SMILESC=CCOC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C15H19BrO3/c1-4-8-19-15(17)12-5-6-14(13(16)10-12)18-9-7-11(2)3/h4-6,10-11H,1,7-9H2,2-3H3
InChIKeyNQQUCACLNOZVEG-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.22
Rot. Bonds7

About prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate

prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate (PubChem CID 54793288) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
PubChem CID54793288
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Nameprop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
SMILESC=CCOC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C15H19BrO3/c1-4-8-19-15(17)12-5-6-14(13(16)10-12)18-9-7-11(2)3/h4-6,10-11H,1,7-9H2,2-3H3
InChIKeyNQQUCACLNOZVEG-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.22
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

3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067243
3-bromo-4-(3-methylbutoxy)-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098035
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate?
The IUPAC name of prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate (CID 54793288) is prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate?
The canonical SMILES for prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate is C=CCOC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate?
The InChIKey is NQQUCACLNOZVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-4-8-19-15(17)12-5-6-14(13(16)10-12)18-9-7-11(2)3/h4-6,10-11H,1,7-9H2,2-3H3.
What are the key properties of prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate?
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate has a molecular weight of 327.22 g/mol, XLogP of 4.22, 7 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-(3-methylbutoxy)benzoate is sourced from PubChem (CID 54793288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).