bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

C14H4Cl4I2O4 — CID 57085616

IUPACbis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESC#CC(I)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC(I)C#C
InChIInChI=1S/C14H4Cl4I2O4/c1-3-5(19)23-13(21)7-8(14(22)24-6(20)4-2)10(16)12(18)11(17)9(7)15/h1-2,5-6H
InChIKeyNBNBIKBZTGOHFM-UHFFFAOYSA-N
MW631.80 g/mol
LogP5.40
Rot. Bonds4

About bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate

bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (PubChem CID 57085616) has the molecular formula C14H4Cl4I2O4 and a molecular weight of 631.80 g/mol. Its IUPAC name is bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
PubChem CID57085616
Molecular FormulaC14H4Cl4I2O4
Molecular Weight631.80 g/mol
Exact Mass629.70
IUPAC Namebis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
SMILESC#CC(I)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC(I)C#C
InChIInChI=1S/C14H4Cl4I2O4/c1-3-5(19)23-13(21)7-8(14(22)24-6(20)4-2)10(16)12(18)11(17)9(7)15/h1-2,5-6H
InChIKeyNBNBIKBZTGOHFM-UHFFFAOYSA-N
XLogP5.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The IUPAC name of bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate (CID 57085616) is bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is C#CC(I)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC(I)C#C.
What is the InChIKey of bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
The InChIKey is NBNBIKBZTGOHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl4I2O4/c1-3-5(19)23-13(21)7-8(14(22)24-6(20)4-2)10(16)12(18)11(17)9(7)15/h1-2,5-6H.
What are the key properties of bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate?
bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate has a molecular weight of 631.80 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 57085616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).