ethyl 2-iodo-5-(2-oxopropyl)benzoate

C12H13IO3 — CID 134642714

IUPACethyl 2-iodo-5-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CC(C)=O)ccc1I
InChIInChI=1S/C12H13IO3/c1-3-16-12(15)10-7-9(6-8(2)14)4-5-11(10)13/h4-5,7H,3,6H2,1-2H3
InChIKeyWWDYMQJBISGXAR-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.60
Rot. Bonds4

About ethyl 2-iodo-5-(2-oxopropyl)benzoate

ethyl 2-iodo-5-(2-oxopropyl)benzoate (PubChem CID 134642714) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is ethyl 2-iodo-5-(2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-iodo-5-(2-oxopropyl)benzoate
PubChem CID134642714
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Nameethyl 2-iodo-5-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CC(C)=O)ccc1I
InChIInChI=1S/C12H13IO3/c1-3-16-12(15)10-7-9(6-8(2)14)4-5-11(10)13/h4-5,7H,3,6H2,1-2H3
InChIKeyWWDYMQJBISGXAR-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-2-iodobenzoate
CID 3629154
ethyl 5-(4-ethylphenyl)sulfanyl-2-iodobenzoate
CID 91878180
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
ethyl 5-hydrazinyl-2-iodobenzoate
CID 130775053
ethyl 5-(2-hydroxyethoxy)-2-iodobenzoate
CID 3737455
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
ethyl 5-(4-bromophenyl)sulfanyl-2-iodobenzoate
CID 91877185
2-(3-ethoxycarbonyl-4-hydrazinylphenyl)acetic acid
CID 134640848
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-5-(2-oxopropyl)benzoate?
The IUPAC name of ethyl 2-iodo-5-(2-oxopropyl)benzoate (CID 134642714) is ethyl 2-iodo-5-(2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-iodo-5-(2-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-iodo-5-(2-oxopropyl)benzoate is CCOC(=O)c1cc(CC(C)=O)ccc1I.
What is the InChIKey of ethyl 2-iodo-5-(2-oxopropyl)benzoate?
The InChIKey is WWDYMQJBISGXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-3-16-12(15)10-7-9(6-8(2)14)4-5-11(10)13/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-iodo-5-(2-oxopropyl)benzoate?
ethyl 2-iodo-5-(2-oxopropyl)benzoate has a molecular weight of 332.14 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-5-(2-oxopropyl)benzoate is sourced from PubChem (CID 134642714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).