methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate

C15H11ClI2O4 — CID 15462368

IUPACmethyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate
SMILESCOC(=O)c1cc(I)c(Oc2ccc(OC)cc2Cl)c(I)c1
InChIInChI=1S/C15H11ClI2O4/c1-20-9-3-4-13(10(16)7-9)22-14-11(17)5-8(6-12(14)18)15(19)21-2/h3-7H,1-2H3
InChIKeyANAFIRQXNNUHQV-UHFFFAOYSA-N
MW544.51 g/mol
LogP5.14
Rot. Bonds4

About methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate

methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate (PubChem CID 15462368) has the molecular formula C15H11ClI2O4 and a molecular weight of 544.51 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate
PubChem CID15462368
Molecular FormulaC15H11ClI2O4
Molecular Weight544.51 g/mol
Exact Mass543.84
IUPAC Namemethyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate
SMILESCOC(=O)c1cc(I)c(Oc2ccc(OC)cc2Cl)c(I)c1
InChIInChI=1S/C15H11ClI2O4/c1-20-9-3-4-13(10(16)7-9)22-14-11(17)5-8(6-12(14)18)15(19)21-2/h3-7H,1-2H3
InChIKeyANAFIRQXNNUHQV-UHFFFAOYSA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodobenzoate
CID 24782985
1-[4-(2-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
CID 25064589
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
methyl 4-(2-chloro-4-formylphenoxy)-3,5-dimethoxybenzoate
CID 167057664
5-(2,6-dichloro-4-methoxycarbonylphenoxy)-2-methoxybenzoic acid
CID 25133992
methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
CID 112772161
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
methyl 3-methoxy-4-(2,4,6-trichlorophenoxy)benzoate
CID 131879057
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
1-[4-(3-amino-4-methoxyphenoxy)-3,5-diiodophenyl]ethanone
CID 87669253
methyl 3-methoxy-4-(4-methoxyphenoxy)-5-methylbenzoate
CID 170611745

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate?
The IUPAC name of methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate (CID 15462368) is methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate.
What is the SMILES notation for methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate?
The canonical SMILES for methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate is COC(=O)c1cc(I)c(Oc2ccc(OC)cc2Cl)c(I)c1.
What is the InChIKey of methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate?
The InChIKey is ANAFIRQXNNUHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClI2O4/c1-20-9-3-4-13(10(16)7-9)22-14-11(17)5-8(6-12(14)18)15(19)21-2/h3-7H,1-2H3.
What are the key properties of methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate?
methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate has a molecular weight of 544.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-methoxyphenoxy)-3,5-diiodobenzoate is sourced from PubChem (CID 15462368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).