phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate

C23H18F3IO4 — CID 138509489

IUPACphenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
SMILESCc1c(I)c(OC(F)(F)F)c(C)c(C(=O)Oc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C23H18F3IO4/c1-14-18(22(28)30-17-11-7-4-8-12-17)20(29-13-16-9-5-3-6-10-16)15(2)19(27)21(14)31-23(24,25)26/h3-12H,13H2,1-2H3
InChIKeyIEPQIWOHFDQKCD-UHFFFAOYSA-N
MW542.29 g/mol
LogP6.60
Rot. Bonds6

About phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate

phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate (PubChem CID 138509489) has the molecular formula C23H18F3IO4 and a molecular weight of 542.29 g/mol. Its IUPAC name is phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
PubChem CID138509489
Molecular FormulaC23H18F3IO4
Molecular Weight542.29 g/mol
Exact Mass542.02
IUPAC Namephenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
SMILESCc1c(I)c(OC(F)(F)F)c(C)c(C(=O)Oc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C23H18F3IO4/c1-14-18(22(28)30-17-11-7-4-8-12-17)20(29-13-16-9-5-3-6-10-16)15(2)19(27)21(14)31-23(24,25)26/h3-12H,13H2,1-2H3
InChIKeyIEPQIWOHFDQKCD-UHFFFAOYSA-N
XLogP6.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.29
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
CID 167335768
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
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 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829

Frequently Asked Questions

What is the IUPAC name of phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate (CID 138509489) is phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate is Cc1c(I)c(OC(F)(F)F)c(C)c(C(=O)Oc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate?
The InChIKey is IEPQIWOHFDQKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3IO4/c1-14-18(22(28)30-17-11-7-4-8-12-17)20(29-13-16-9-5-3-6-10-16)15(2)19(27)21(14)31-23(24,25)26/h3-12H,13H2,1-2H3.
What are the key properties of phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate?
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate has a molecular weight of 542.29 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 138509489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).