ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate

C13H15IO4 — CID 134644712

IUPACethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(I)ccc1CCC(=O)OC
InChIInChI=1S/C13H15IO4/c1-3-18-13(16)11-8-10(14)6-4-9(11)5-7-12(15)17-2/h4,6,8H,3,5,7H2,1-2H3
InChIKeyQKXGINMIROPBCR-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.57
Rot. Bonds5

About ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate

ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate (PubChem CID 134644712) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
PubChem CID134644712
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Nameethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(I)ccc1CCC(=O)OC
InChIInChI=1S/C13H15IO4/c1-3-18-13(16)11-8-10(14)6-4-9(11)5-7-12(15)17-2/h4,6,8H,3,5,7H2,1-2H3
InChIKeyQKXGINMIROPBCR-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.57
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

ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845
methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
CID 15373786
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
methyl 3-(5-iodo-2-methoxyphenyl)propanoate
CID 82552102
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134638610
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate (CID 134644712) is ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate is CCOC(=O)c1cc(I)ccc1CCC(=O)OC.
What is the InChIKey of ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate?
The InChIKey is QKXGINMIROPBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-3-18-13(16)11-8-10(14)6-4-9(11)5-7-12(15)17-2/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate?
ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate has a molecular weight of 362.16 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-2-(3-methoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134644712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).