(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate

C15H10BrIO4 — CID 4766837

IUPAC(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
SMILESCOc1cc(C=O)cc(I)c1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H10BrIO4/c1-20-13-6-9(8-18)5-12(17)14(13)21-15(19)10-3-2-4-11(16)7-10/h2-8H,1H3
InChIKeyMWIBUEZERLUDOR-UHFFFAOYSA-N
MW461.05 g/mol
LogP4.09
Rot. Bonds4

About (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate

(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate (PubChem CID 4766837) has the molecular formula C15H10BrIO4 and a molecular weight of 461.05 g/mol. Its IUPAC name is (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
PubChem CID4766837
Molecular FormulaC15H10BrIO4
Molecular Weight461.05 g/mol
Exact Mass459.88
IUPAC Name(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate
SMILESCOc1cc(C=O)cc(I)c1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H10BrIO4/c1-20-13-6-9(8-18)5-12(17)14(13)21-15(19)10-3-2-4-11(16)7-10/h2-8H,1H3
InChIKeyMWIBUEZERLUDOR-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.05
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839
(4-formyl-2-iodo-6-methoxyphenyl) 2-chlorobenzoate
CID 4766801
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
CID 19663126
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
CID 19669593
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
[4-formyl-2-methoxy-6-(methylsulfanylmethyl)phenyl] 4-bromobenzoate
CID 91678127
(2-formyl-6-methoxyphenyl) 3-bromo-4-methoxybenzoate
CID 4924691
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] butanoate
CID 19669703

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate?
The IUPAC name of (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate (CID 4766837) is (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate.
What is the SMILES notation for (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate?
The canonical SMILES for (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate is COc1cc(C=O)cc(I)c1OC(=O)c1cccc(Br)c1.
What is the InChIKey of (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate?
The InChIKey is MWIBUEZERLUDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrIO4/c1-20-13-6-9(8-18)5-12(17)14(13)21-15(19)10-3-2-4-11(16)7-10/h2-8H,1H3.
What are the key properties of (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate?
(4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate has a molecular weight of 461.05 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-iodo-6-methoxyphenyl) 3-bromobenzoate is sourced from PubChem (CID 4766837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).