methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate

C13H15BrO3 — CID 170498290

IUPACmethyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=CCCBr)c1
InChIInChI=1S/C13H15BrO3/c1-16-12-7-6-11(13(15)17-2)9-10(12)5-3-4-8-14/h3,5-7,9H,4,8H2,1-2H3
InChIKeyLLNVBHHTJGIMKF-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate

methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate (PubChem CID 170498290) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
PubChem CID170498290
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=CCCBr)c1
InChIInChI=1S/C13H15BrO3/c1-16-12-7-6-11(13(15)17-2)9-10(12)5-3-4-8-14/h3,5-7,9H,4,8H2,1-2H3
InChIKeyLLNVBHHTJGIMKF-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
CID 169478133
methyl 3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxybenzoate
CID 10586709
methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
CID 170798767
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
methyl 4-(3-bromoprop-1-enyl)-3-hydroxybenzoate
CID 169476533
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate (CID 170498290) is methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C=CCCBr)c1.
What is the InChIKey of methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate?
The InChIKey is LLNVBHHTJGIMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-12-7-6-11(13(15)17-2)9-10(12)5-3-4-8-14/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate?
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate has a molecular weight of 299.16 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate is sourced from PubChem (CID 170498290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).