phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate

C22H15BrF3IO3 — CID 167335768

IUPACphenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
SMILESCc1c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c(I)c(Br)c1C(F)(F)F
InChIInChI=1S/C22H15BrF3IO3/c1-13-16(21(28)30-15-10-6-3-7-11-15)20(29-12-14-8-4-2-5-9-14)19(27)18(23)17(13)22(24,25)26/h2-11H,12H2,1H3
InChIKeyPQYRFKOQKWSCAX-UHFFFAOYSA-N
MW591.16 g/mol
LogP7.18
Rot. Bonds5

About phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate

phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate (PubChem CID 167335768) has the molecular formula C22H15BrF3IO3 and a molecular weight of 591.16 g/mol. Its IUPAC name is phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
PubChem CID167335768
Molecular FormulaC22H15BrF3IO3
Molecular Weight591.16 g/mol
Exact Mass589.92
IUPAC Namephenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
SMILESCc1c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c(I)c(Br)c1C(F)(F)F
InChIInChI=1S/C22H15BrF3IO3/c1-13-16(21(28)30-15-10-6-3-7-11-15)20(29-12-14-8-4-2-5-9-14)19(27)18(23)17(13)22(24,25)26/h2-11H,12H2,1H3
InChIKeyPQYRFKOQKWSCAX-UHFFFAOYSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 121288056
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 2-iodo-3-phenylmethoxybenzoate
CID 102133758
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255

Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate (CID 167335768) is phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate is Cc1c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c(I)c(Br)c1C(F)(F)F.
What is the InChIKey of phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate?
The InChIKey is PQYRFKOQKWSCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF3IO3/c1-13-16(21(28)30-15-10-6-3-7-11-15)20(29-12-14-8-4-2-5-9-14)19(27)18(23)17(13)22(24,25)26/h2-11H,12H2,1H3.
What are the key properties of phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate?
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate has a molecular weight of 591.16 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 167335768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).