(2,4-dibromo-6-formylphenyl) 3-methylbenzoate

C15H10Br2O3 — CID 4766699

IUPAC(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=O)c1
InChIInChI=1S/C15H10Br2O3/c1-9-3-2-4-10(5-9)15(19)20-14-11(8-18)6-12(16)7-13(14)17/h2-8H,1H3
InChIKeyOKFRLAYBJAZCCY-UHFFFAOYSA-N
MW398.05 g/mol
LogP4.55
Rot. Bonds3

About (2,4-dibromo-6-formylphenyl) 3-methylbenzoate

(2,4-dibromo-6-formylphenyl) 3-methylbenzoate (PubChem CID 4766699) has the molecular formula C15H10Br2O3 and a molecular weight of 398.05 g/mol. Its IUPAC name is (2,4-dibromo-6-formylphenyl) 3-methylbenzoate.

Molecular Properties

Compound Name(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
PubChem CID4766699
Molecular FormulaC15H10Br2O3
Molecular Weight398.05 g/mol
Exact Mass395.90
IUPAC Name(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=O)c1
InChIInChI=1S/C15H10Br2O3/c1-9-3-2-4-10(5-9)15(19)20-14-11(8-18)6-12(16)7-13(14)17/h2-8H,1H3
InChIKeyOKFRLAYBJAZCCY-UHFFFAOYSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.05
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
[2,4-dibromo-6-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126200067
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[4-[(E)-hydroxyiminomethyl]-2,6-dimethylphenyl] 3-methylbenzoate
CID 129451063
(2,4,6-tribromophenyl) benzoate
CID 13070430
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126231758
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate
CID 126198011
[2,4-dibromo-6-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 3-methylbenzoate
CID 126152004
[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126400272
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6052331
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromo-6-formylphenyl) 3-methylbenzoate?
The IUPAC name of (2,4-dibromo-6-formylphenyl) 3-methylbenzoate (CID 4766699) is (2,4-dibromo-6-formylphenyl) 3-methylbenzoate.
What is the SMILES notation for (2,4-dibromo-6-formylphenyl) 3-methylbenzoate?
The canonical SMILES for (2,4-dibromo-6-formylphenyl) 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=O)c1.
What is the InChIKey of (2,4-dibromo-6-formylphenyl) 3-methylbenzoate?
The InChIKey is OKFRLAYBJAZCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2O3/c1-9-3-2-4-10(5-9)15(19)20-14-11(8-18)6-12(16)7-13(14)17/h2-8H,1H3.
What are the key properties of (2,4-dibromo-6-formylphenyl) 3-methylbenzoate?
(2,4-dibromo-6-formylphenyl) 3-methylbenzoate has a molecular weight of 398.05 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromo-6-formylphenyl) 3-methylbenzoate is sourced from PubChem (CID 4766699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).