tert-butyl 3-bromo-5-(3-formylphenyl)benzoate

C18H17BrO3 — CID 170794854

IUPACtert-butyl 3-bromo-5-(3-formylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C18H17BrO3/c1-18(2,3)22-17(21)15-8-14(9-16(19)10-15)13-6-4-5-12(7-13)11-20/h4-11H,1-3H3
InChIKeyLZXYDTWBVJTBNW-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl 3-bromo-5-(3-formylphenyl)benzoate

tert-butyl 3-bromo-5-(3-formylphenyl)benzoate (PubChem CID 170794854) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(3-formylphenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(3-formylphenyl)benzoate
PubChem CID170794854
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Nametert-butyl 3-bromo-5-(3-formylphenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(Br)cc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C18H17BrO3/c1-18(2,3)22-17(21)15-8-14(9-16(19)10-15)13-6-4-5-12(7-13)11-20/h4-11H,1-3H3
InChIKeyLZXYDTWBVJTBNW-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
potassium;tert-butyl 3-bromo-5-formylbenzoate;bromide
CID 172865916
tert-butyl azulene-5-carboxylate
CID 67371592
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate
CID 170794832
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
tert-butyl 3-(3-fluorophenyl)-5-hydroxybenzoate
CID 67339884
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde
CID 83655086
tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
CID 155586673
CID 157128376
CID 157128376
tert-butyl 4-[(Z)-2-(4-bromophenyl)ethenyl]benzoate
CID 18647963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(3-formylphenyl)benzoate?
The IUPAC name of tert-butyl 3-bromo-5-(3-formylphenyl)benzoate (CID 170794854) is tert-butyl 3-bromo-5-(3-formylphenyl)benzoate.
What is the SMILES notation for tert-butyl 3-bromo-5-(3-formylphenyl)benzoate?
The canonical SMILES for tert-butyl 3-bromo-5-(3-formylphenyl)benzoate is CC(C)(C)OC(=O)c1cc(Br)cc(-c2cccc(C=O)c2)c1.
What is the InChIKey of tert-butyl 3-bromo-5-(3-formylphenyl)benzoate?
The InChIKey is LZXYDTWBVJTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-18(2,3)22-17(21)15-8-14(9-16(19)10-15)13-6-4-5-12(7-13)11-20/h4-11H,1-3H3.
What are the key properties of tert-butyl 3-bromo-5-(3-formylphenyl)benzoate?
tert-butyl 3-bromo-5-(3-formylphenyl)benzoate has a molecular weight of 361.24 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(3-formylphenyl)benzoate is sourced from PubChem (CID 170794854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).