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

C15H11BrO4 — CID 974653

IUPAC(2-bromo-4-formylphenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=O)cc2Br)c1
InChIInChI=1S/C15H11BrO4/c1-19-12-4-2-3-11(8-12)15(18)20-14-6-5-10(9-17)7-13(14)16/h2-9H,1H3
InChIKeyHTVKOQBAMUNJQY-UHFFFAOYSA-N
MW335.15 g/mol
LogP3.49
Rot. Bonds4

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

(2-bromo-4-formylphenyl) 3-methoxybenzoate (PubChem CID 974653) has the molecular formula C15H11BrO4 and a molecular weight of 335.15 g/mol. Its IUPAC name is (2-bromo-4-formylphenyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(2-bromo-4-formylphenyl) 3-methoxybenzoate
PubChem CID974653
Molecular FormulaC15H11BrO4
Molecular Weight335.15 g/mol
Exact Mass333.98
IUPAC Name(2-bromo-4-formylphenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=O)cc2Br)c1
InChIInChI=1S/C15H11BrO4/c1-19-12-4-2-3-11(8-12)15(18)20-14-6-5-10(9-17)7-13(14)16/h2-9H,1H3
InChIKeyHTVKOQBAMUNJQY-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-bromo-4-formylphenyl) 4-chlorobenzoate
CID 4766641
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
(3-bromo-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 43161767
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
(2-bromo-4-methylphenyl) 3,5-dimethoxybenzoate
CID 7917990
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19167305
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-formylphenyl) 3-methoxybenzoate?
The IUPAC name of (2-bromo-4-formylphenyl) 3-methoxybenzoate (CID 974653) is (2-bromo-4-formylphenyl) 3-methoxybenzoate.
What is the SMILES notation for (2-bromo-4-formylphenyl) 3-methoxybenzoate?
The canonical SMILES for (2-bromo-4-formylphenyl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=O)cc2Br)c1.
What is the InChIKey of (2-bromo-4-formylphenyl) 3-methoxybenzoate?
The InChIKey is HTVKOQBAMUNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4/c1-19-12-4-2-3-11(8-12)15(18)20-14-6-5-10(9-17)7-13(14)16/h2-9H,1H3.
What are the key properties of (2-bromo-4-formylphenyl) 3-methoxybenzoate?
(2-bromo-4-formylphenyl) 3-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-bromo-4-formylphenyl) 3-methoxybenzoate is sourced from PubChem (CID 974653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).