(4-formylphenyl) 4-bromobutanoate

C11H11BrO3 — CID 162787582

IUPAC(4-formylphenyl) 4-bromobutanoate
SMILESO=Cc1ccc(OC(=O)CCCBr)cc1
InChIInChI=1S/C11H11BrO3/c12-7-1-2-11(14)15-10-5-3-9(8-13)4-6-10/h3-6,8H,1-2,7H2
InChIKeySSKMXVXAGQHUOD-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.58
Rot. Bonds5

About (4-formylphenyl) 4-bromobutanoate

(4-formylphenyl) 4-bromobutanoate (PubChem CID 162787582) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is (4-formylphenyl) 4-bromobutanoate.

Molecular Properties

Compound Name(4-formylphenyl) 4-bromobutanoate
PubChem CID162787582
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name(4-formylphenyl) 4-bromobutanoate
SMILESO=Cc1ccc(OC(=O)CCCBr)cc1
InChIInChI=1S/C11H11BrO3/c12-7-1-2-11(14)15-10-5-3-9(8-13)4-6-10/h3-6,8H,1-2,7H2
InChIKeySSKMXVXAGQHUOD-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-formylphenyl) hexanoate
CID 3084911
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
(4-cyanophenyl) 4-bromobutanoate
CID 532372
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
(4-formylphenyl) 2-cyanoacetate
CID 71409107
4-(10-bromodecoxy)benzaldehyde
CID 71345265
naphthalen-2-yl 4-bromobutanoate
CID 532375
4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
CID 162220767
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
(4-formylphenyl) 2-(4-methoxyphenyl)acetate
CID 39199740
(4-ethoxyphenyl)methyl 4-bromobutanoate;(4-ethoxyphenyl)methyl 4-(4-formylphenoxy)butanoate;4-hydroxybenzaldehyde
CID 158921526

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 4-bromobutanoate?
The IUPAC name of (4-formylphenyl) 4-bromobutanoate (CID 162787582) is (4-formylphenyl) 4-bromobutanoate.
What is the SMILES notation for (4-formylphenyl) 4-bromobutanoate?
The canonical SMILES for (4-formylphenyl) 4-bromobutanoate is O=Cc1ccc(OC(=O)CCCBr)cc1.
What is the InChIKey of (4-formylphenyl) 4-bromobutanoate?
The InChIKey is SSKMXVXAGQHUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-7-1-2-11(14)15-10-5-3-9(8-13)4-6-10/h3-6,8H,1-2,7H2.
What are the key properties of (4-formylphenyl) 4-bromobutanoate?
(4-formylphenyl) 4-bromobutanoate has a molecular weight of 271.11 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 4-bromobutanoate is sourced from PubChem (CID 162787582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).