methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate

C16H12I2O4 — CID 11375867

IUPACmethyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC)cc2I)c(I)c1
InChIInChI=1S/C16H12I2O4/c1-21-15(19)9-3-5-11(13(17)7-9)12-6-4-10(8-14(12)18)16(20)22-2/h3-8H,1-2H3
InChIKeyDOLZARBCJXQBBU-UHFFFAOYSA-N
MW522.08 g/mol
LogP4.14
Rot. Bonds3

About methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate

methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate (PubChem CID 11375867) has the molecular formula C16H12I2O4 and a molecular weight of 522.08 g/mol. Its IUPAC name is methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
PubChem CID11375867
Molecular FormulaC16H12I2O4
Molecular Weight522.08 g/mol
Exact Mass521.88
IUPAC Namemethyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC)cc2I)c(I)c1
InChIInChI=1S/C16H12I2O4/c1-21-15(19)9-3-5-11(13(17)7-9)12-6-4-10(8-14(12)18)16(20)22-2/h3-8H,1-2H3
InChIKeyDOLZARBCJXQBBU-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.08
LogP ≤ 54.14
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-formyl-3-iodobenzoate
CID 131403378
methyl 4-(dimethylamino)-3-iodobenzoate
CID 44828979
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
methyl 3-iodo-4-(2-methoxy-2-oxoethyl)benzoate
CID 71061943
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
4-(2-iodo-4-methoxycarbonylphenyl)-3-oxobutanoic acid
CID 159975648
3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
CID 142435905
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid
CID 158054837
methyl 3,4-bis(4-hydroxyphenyl)benzoate
CID 22669999
methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate
CID 24813422

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate?
The IUPAC name of methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate (CID 11375867) is methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate.
What is the SMILES notation for methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate?
The canonical SMILES for methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate is COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2I)c(I)c1.
What is the InChIKey of methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate?
The InChIKey is DOLZARBCJXQBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12I2O4/c1-21-15(19)9-3-5-11(13(17)7-9)12-6-4-10(8-14(12)18)16(20)22-2/h3-8H,1-2H3.
What are the key properties of methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate?
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate has a molecular weight of 522.08 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate is sourced from PubChem (CID 11375867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).