2-(4-iodobutoxycarbonyl)benzoate

C12H12IO4- — CID 71347814

IUPAC2-(4-iodobutoxycarbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)OCCCCI
InChIInChI=1S/C12H13IO4/c13-7-3-4-8-17-12(16)10-6-2-1-5-9(10)11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15)/p-1
InChIKeyLNQDZGFDUAQMKZ-UHFFFAOYSA-M
MW347.13 g/mol
LogP1.42
Rot. Bonds6

About 2-(4-iodobutoxycarbonyl)benzoate

2-(4-iodobutoxycarbonyl)benzoate (PubChem CID 71347814) has the molecular formula C12H12IO4- and a molecular weight of 347.13 g/mol. Its IUPAC name is 2-(4-iodobutoxycarbonyl)benzoate.

Molecular Properties

Compound Name2-(4-iodobutoxycarbonyl)benzoate
PubChem CID71347814
Molecular FormulaC12H12IO4-
Molecular Weight347.13 g/mol
Exact Mass346.98
IUPAC Name2-(4-iodobutoxycarbonyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)OCCCCI
InChIInChI=1S/C12H13IO4/c13-7-3-4-8-17-12(16)10-6-2-1-5-9(10)11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15)/p-1
InChIKeyLNQDZGFDUAQMKZ-UHFFFAOYSA-M
XLogP1.42
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
CID 101317872
CID 101317872
CID 101317865
CID 101317865
2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate
CID 23616323
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
CID 101274297
barium(2+);2-butoxycarbonylbenzoate;octadecanoate
CID 161405837
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodobutoxycarbonyl)benzoate?
The IUPAC name of 2-(4-iodobutoxycarbonyl)benzoate (CID 71347814) is 2-(4-iodobutoxycarbonyl)benzoate.
What is the SMILES notation for 2-(4-iodobutoxycarbonyl)benzoate?
The canonical SMILES for 2-(4-iodobutoxycarbonyl)benzoate is O=C([O-])c1ccccc1C(=O)OCCCCI.
What is the InChIKey of 2-(4-iodobutoxycarbonyl)benzoate?
The InChIKey is LNQDZGFDUAQMKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13IO4/c13-7-3-4-8-17-12(16)10-6-2-1-5-9(10)11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15)/p-1.
What are the key properties of 2-(4-iodobutoxycarbonyl)benzoate?
2-(4-iodobutoxycarbonyl)benzoate has a molecular weight of 347.13 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodobutoxycarbonyl)benzoate is sourced from PubChem (CID 71347814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).