4-[(2-bromo-4-formylphenoxy)methyl]benzoate

C15H10BrO4- — CID 4745765

IUPAC4-[(2-bromo-4-formylphenoxy)methyl]benzoate
SMILESO=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C15H11BrO4/c16-13-7-11(8-17)3-6-14(13)20-9-10-1-4-12(5-2-10)15(18)19/h1-8H,9H2,(H,18,19)/p-1
InChIKeyCDUAXQNMFJFQAI-UHFFFAOYSA-M
MW334.15 g/mol
LogP2.20
Rot. Bonds5

About 4-[(2-bromo-4-formylphenoxy)methyl]benzoate

4-[(2-bromo-4-formylphenoxy)methyl]benzoate (PubChem CID 4745765) has the molecular formula C15H10BrO4- and a molecular weight of 334.15 g/mol. Its IUPAC name is 4-[(2-bromo-4-formylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name4-[(2-bromo-4-formylphenoxy)methyl]benzoate
PubChem CID4745765
Molecular FormulaC15H10BrO4-
Molecular Weight334.15 g/mol
Exact Mass332.98
IUPAC Name4-[(2-bromo-4-formylphenoxy)methyl]benzoate
SMILESO=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C15H11BrO4/c16-13-7-11(8-17)3-6-14(13)20-9-10-1-4-12(5-2-10)15(18)19/h1-8H,9H2,(H,18,19)/p-1
InChIKeyCDUAXQNMFJFQAI-UHFFFAOYSA-M
XLogP2.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2236180
methyl 5-[(2-bromo-4-formylphenoxy)methyl]furan-2-carboxylate
CID 28913563
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
4-[(2-fluoro-4-formylphenoxy)methyl]benzohydrazide
CID 107693710
3-bromo-4-(2-methoxyethoxy)benzaldehyde
CID 60698673
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
4-formylbenzoate
CID 4289537

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-formylphenoxy)methyl]benzoate?
The IUPAC name of 4-[(2-bromo-4-formylphenoxy)methyl]benzoate (CID 4745765) is 4-[(2-bromo-4-formylphenoxy)methyl]benzoate.
What is the SMILES notation for 4-[(2-bromo-4-formylphenoxy)methyl]benzoate?
The canonical SMILES for 4-[(2-bromo-4-formylphenoxy)methyl]benzoate is O=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-formylphenoxy)methyl]benzoate?
The InChIKey is CDUAXQNMFJFQAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11BrO4/c16-13-7-11(8-17)3-6-14(13)20-9-10-1-4-12(5-2-10)15(18)19/h1-8H,9H2,(H,18,19)/p-1.
What are the key properties of 4-[(2-bromo-4-formylphenoxy)methyl]benzoate?
4-[(2-bromo-4-formylphenoxy)methyl]benzoate has a molecular weight of 334.15 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-formylphenoxy)methyl]benzoate is sourced from PubChem (CID 4745765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).