(2-bromo-4-formylphenyl) butanoate

C11H11BrO3 — CID 87274525

IUPAC(2-bromo-4-formylphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(C=O)cc1Br
InChIInChI=1S/C11H11BrO3/c1-2-3-11(14)15-10-5-4-8(7-13)6-9(10)12/h4-7H,2-3H2,1H3
InChIKeySSHHMGLRUUALBT-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.97
Rot. Bonds4

About (2-bromo-4-formylphenyl) butanoate

(2-bromo-4-formylphenyl) butanoate (PubChem CID 87274525) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (2-bromo-4-formylphenyl) butanoate.

Molecular Properties

Compound Name(2-bromo-4-formylphenyl) butanoate
PubChem CID87274525
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(2-bromo-4-formylphenyl) butanoate
SMILESCCCC(=O)Oc1ccc(C=O)cc1Br
InChIInChI=1S/C11H11BrO3/c1-2-3-11(14)15-10-5-4-8(7-13)6-9(10)12/h4-7H,2-3H2,1H3
InChIKeySSHHMGLRUUALBT-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-bromo-4-formylphenyl) butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-4-methylphenyl) butanoate
CID 19184226
(2-bromo-4-fluorophenyl) butanoate
CID 537734
2-(2-bromo-4-formylphenoxy)-N-propylacetamide
CID 55025685
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
2-(2-bromo-4-formylphenoxy)-N-butan-2-ylpropanamide
CID 60718458
3-bromo-4-(3-hydroxy-2-methylpropoxy)benzaldehyde
CID 115870724
(2-bromo-4-formylphenyl) 4-chlorobenzoate
CID 4766641
2-(2-bromo-4-formylphenoxy)-N,N-dimethylacetamide
CID 60623792
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(2-bromo-4-formylphenyl) 3-methoxybenzoate
CID 974653

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-formylphenyl) butanoate?
The IUPAC name of (2-bromo-4-formylphenyl) butanoate (CID 87274525) is (2-bromo-4-formylphenyl) butanoate.
What is the SMILES notation for (2-bromo-4-formylphenyl) butanoate?
The canonical SMILES for (2-bromo-4-formylphenyl) butanoate is CCCC(=O)Oc1ccc(C=O)cc1Br.
What is the InChIKey of (2-bromo-4-formylphenyl) butanoate?
The InChIKey is SSHHMGLRUUALBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-2-3-11(14)15-10-5-4-8(7-13)6-9(10)12/h4-7H,2-3H2,1H3.
What are the key properties of (2-bromo-4-formylphenyl) butanoate?
(2-bromo-4-formylphenyl) butanoate has a molecular weight of 271.11 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-formylphenyl) butanoate is sourced from PubChem (CID 87274525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).