bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate

C21H14I2O5 — CID 71516815

IUPACbis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(I)cc2)cc1C(=O)Oc1ccc(I)cc1
InChIInChI=1S/C21H14I2O5/c1-26-19-11-2-13(20(24)27-16-7-3-14(22)4-8-16)12-18(19)21(25)28-17-9-5-15(23)6-10-17/h2-12H,1H3
InChIKeyBAQGEEBPRWXVNJ-UHFFFAOYSA-N
MW600.15 g/mol
LogP5.34
Rot. Bonds5

About bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate

bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate (PubChem CID 71516815) has the molecular formula C21H14I2O5 and a molecular weight of 600.15 g/mol. Its IUPAC name is bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
PubChem CID71516815
Molecular FormulaC21H14I2O5
Molecular Weight600.15 g/mol
Exact Mass599.89
IUPAC Namebis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(I)cc2)cc1C(=O)Oc1ccc(I)cc1
InChIInChI=1S/C21H14I2O5/c1-26-19-11-2-13(20(24)27-16-7-3-14(22)4-8-16)12-18(19)21(25)28-17-9-5-15(23)6-10-17/h2-12H,1H3
InChIKeyBAQGEEBPRWXVNJ-UHFFFAOYSA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.15
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate
CID 141301594
bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 175261100
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
CID 100918018
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
(5-iodo-2-methoxyphenyl)-(4-iodophenyl)methanone
CID 43339710
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
1-O-(4-methoxyphenyl) 4-O-(4-methylperoxyphenyl) 2-methoxybenzene-1,4-dicarboxylate
CID 134322443
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852

Frequently Asked Questions

What is the IUPAC name of bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate (CID 71516815) is bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate is COc1ccc(C(=O)Oc2ccc(I)cc2)cc1C(=O)Oc1ccc(I)cc1.
What is the InChIKey of bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate?
The InChIKey is BAQGEEBPRWXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14I2O5/c1-26-19-11-2-13(20(24)27-16-7-3-14(22)4-8-16)12-18(19)21(25)28-17-9-5-15(23)6-10-17/h2-12H,1H3.
What are the key properties of bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate?
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate has a molecular weight of 600.15 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 71516815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).