(3-ethoxy-3-oxopropyl) 2-iodobenzoate

C12H13IO4 — CID 119090059

IUPAC(3-ethoxy-3-oxopropyl) 2-iodobenzoate
SMILESCCOC(=O)CCOC(=O)c1ccccc1I
InChIInChI=1S/C12H13IO4/c1-2-16-11(14)7-8-17-12(15)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3
InChIKeyLXUJIITYWQGHED-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.40
Rot. Bonds5

About (3-ethoxy-3-oxopropyl) 2-iodobenzoate

(3-ethoxy-3-oxopropyl) 2-iodobenzoate (PubChem CID 119090059) has the molecular formula C12H13IO4 and a molecular weight of 348.14 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl) 2-iodobenzoate.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl) 2-iodobenzoate
PubChem CID119090059
Molecular FormulaC12H13IO4
Molecular Weight348.14 g/mol
Exact Mass347.99
IUPAC Name(3-ethoxy-3-oxopropyl) 2-iodobenzoate
SMILESCCOC(=O)CCOC(=O)c1ccccc1I
InChIInChI=1S/C12H13IO4/c1-2-16-11(14)7-8-17-12(15)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3
InChIKeyLXUJIITYWQGHED-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.40
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

6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate
CID 2275476
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
2-[methyl(propan-2-yl)amino]ethyl 2-iodobenzoate;hydrochloride
CID 2893252
(2-amino-2-oxoethyl) 2-iodobenzoate
CID 2509670
ethyl 2-(2-iodophenyl)prop-2-enoate
CID 131700037
ethyl 3-(2-iodoanilino)propanoate
CID 43174220
ethyl butanoate;phthalic acid
CID 175043682
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
propyl 2-methylbenzoate
CID 23432654
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl) 2-iodobenzoate?
The IUPAC name of (3-ethoxy-3-oxopropyl) 2-iodobenzoate (CID 119090059) is (3-ethoxy-3-oxopropyl) 2-iodobenzoate.
What is the SMILES notation for (3-ethoxy-3-oxopropyl) 2-iodobenzoate?
The canonical SMILES for (3-ethoxy-3-oxopropyl) 2-iodobenzoate is CCOC(=O)CCOC(=O)c1ccccc1I.
What is the InChIKey of (3-ethoxy-3-oxopropyl) 2-iodobenzoate?
The InChIKey is LXUJIITYWQGHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO4/c1-2-16-11(14)7-8-17-12(15)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3.
What are the key properties of (3-ethoxy-3-oxopropyl) 2-iodobenzoate?
(3-ethoxy-3-oxopropyl) 2-iodobenzoate has a molecular weight of 348.14 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl) 2-iodobenzoate is sourced from PubChem (CID 119090059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).