(2-formylphenyl) 3-bromo-4-methoxybenzoate

C15H11BrO4 — CID 4924107

IUPAC(2-formylphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C=O)cc1Br
InChIInChI=1S/C15H11BrO4/c1-19-14-7-6-10(8-12(14)16)15(18)20-13-5-3-2-4-11(13)9-17/h2-9H,1H3
InChIKeyBFXMCYGZSZDUDG-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.49
Rot. Bonds4

About (2-formylphenyl) 3-bromo-4-methoxybenzoate

(2-formylphenyl) 3-bromo-4-methoxybenzoate (PubChem CID 4924107) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is (2-formylphenyl) 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name(2-formylphenyl) 3-bromo-4-methoxybenzoate
PubChem CID4924107
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name(2-formylphenyl) 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C=O)cc1Br
InChIInChI=1S/C15H11BrO4/c1-19-14-7-6-10(8-12(14)16)15(18)20-13-5-3-2-4-11(13)9-17/h2-9H,1H3
InChIKeyBFXMCYGZSZDUDG-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
CID 23012226
(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
CID 3357390
[2-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 6125318
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
(2-bromo-4-formylphenyl) 3-methoxybenzoate
CID 974653
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
(2-bromo-3-formyl-6-methoxyphenyl) benzoate
CID 175333431
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 3-bromo-4-methoxybenzoate?
The IUPAC name of (2-formylphenyl) 3-bromo-4-methoxybenzoate (CID 4924107) is (2-formylphenyl) 3-bromo-4-methoxybenzoate.
What is the SMILES notation for (2-formylphenyl) 3-bromo-4-methoxybenzoate?
The canonical SMILES for (2-formylphenyl) 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2C=O)cc1Br.
What is the InChIKey of (2-formylphenyl) 3-bromo-4-methoxybenzoate?
The InChIKey is BFXMCYGZSZDUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-19-14-7-6-10(8-12(14)16)15(18)20-13-5-3-2-4-11(13)9-17/h2-9H,1H3.
What are the key properties of (2-formylphenyl) 3-bromo-4-methoxybenzoate?
(2-formylphenyl) 3-bromo-4-methoxybenzoate has a molecular weight of 335.15 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 4924107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).