(4-bromo-2-formylphenyl) ditert-butyl phosphate

C15H22BrO5P — CID 71414096

IUPAC(4-bromo-2-formylphenyl) ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(Oc1ccc(Br)cc1C=O)OC(C)(C)C
InChIInChI=1S/C15H22BrO5P/c1-14(2,3)20-22(18,21-15(4,5)6)19-13-8-7-12(16)9-11(13)10-17/h7-10H,1-6H3
InChIKeyACEKQFNKVYKRGL-UHFFFAOYSA-N
MW393.21 g/mol
LogP5.38
Rot. Bonds5

About (4-bromo-2-formylphenyl) ditert-butyl phosphate

(4-bromo-2-formylphenyl) ditert-butyl phosphate (PubChem CID 71414096) has the molecular formula C15H22BrO5P and a molecular weight of 393.21 g/mol. Its IUPAC name is (4-bromo-2-formylphenyl) ditert-butyl phosphate.

Molecular Properties

Compound Name(4-bromo-2-formylphenyl) ditert-butyl phosphate
PubChem CID71414096
Molecular FormulaC15H22BrO5P
Molecular Weight393.21 g/mol
Exact Mass392.04
IUPAC Name(4-bromo-2-formylphenyl) ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(Oc1ccc(Br)cc1C=O)OC(C)(C)C
InChIInChI=1S/C15H22BrO5P/c1-14(2,3)20-22(18,21-15(4,5)6)19-13-8-7-12(16)9-11(13)10-17/h7-10H,1-6H3
InChIKeyACEKQFNKVYKRGL-UHFFFAOYSA-N
XLogP5.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.21
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-formylphenyl) 2,2-dimethylpropanoate
CID 134095044
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
CID 114493960
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
2-bromo-2-(4-bromo-2-formylphenoxy)acetonitrile
CID 174985634
2-(4-bromo-2-formylphenoxy)-N-(tert-butylcarbamoyl)acetamide
CID 7819916
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
5-bromo-2-heptan-4-yloxybenzaldehyde
CID 89176565
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
5-bromo-2-(3-methoxyphenoxy)benzaldehyde
CID 114061306
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-formylphenyl) ditert-butyl phosphate?
The IUPAC name of (4-bromo-2-formylphenyl) ditert-butyl phosphate (CID 71414096) is (4-bromo-2-formylphenyl) ditert-butyl phosphate.
What is the SMILES notation for (4-bromo-2-formylphenyl) ditert-butyl phosphate?
The canonical SMILES for (4-bromo-2-formylphenyl) ditert-butyl phosphate is CC(C)(C)OP(=O)(Oc1ccc(Br)cc1C=O)OC(C)(C)C.
What is the InChIKey of (4-bromo-2-formylphenyl) ditert-butyl phosphate?
The InChIKey is ACEKQFNKVYKRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrO5P/c1-14(2,3)20-22(18,21-15(4,5)6)19-13-8-7-12(16)9-11(13)10-17/h7-10H,1-6H3.
What are the key properties of (4-bromo-2-formylphenyl) ditert-butyl phosphate?
(4-bromo-2-formylphenyl) ditert-butyl phosphate has a molecular weight of 393.21 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-formylphenyl) ditert-butyl phosphate is sourced from PubChem (CID 71414096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).