[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate

C17H15IO4 — CID 172566863

IUPAC[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate
SMILESCC(I)OC(=O)Cc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H15IO4/c1-12(18)21-16(19)11-14-9-5-6-10-15(14)22-17(20)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyLJNSLDLQPKTQRJ-UHFFFAOYSA-N
MW410.21 g/mol
LogP3.77
Rot. Bonds5

About [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate

[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate (PubChem CID 172566863) has the molecular formula C17H15IO4 and a molecular weight of 410.21 g/mol. Its IUPAC name is [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate
PubChem CID172566863
Molecular FormulaC17H15IO4
Molecular Weight410.21 g/mol
Exact Mass410.00
IUPAC Name[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate
SMILESCC(I)OC(=O)Cc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H15IO4/c1-12(18)21-16(19)11-14-9-5-6-10-15(14)22-17(20)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyLJNSLDLQPKTQRJ-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate
CID 172567177
[2-[2-(1-iodo-2-methylpropoxy)-2-oxoethyl]phenyl] propanoate
CID 172567257
[2-(3-oxobutyl)phenyl] benzoate
CID 143135304
[2-(2-methylbutanoylamino)phenyl] benzoate
CID 59817164
(2-tert-butylphenyl) benzoate
CID 734595
butan-2-yl 2-(2-methoxyphenyl)acetate
CID 177225373
[2-(2-oxo-2-propan-2-yloxyethyl)phenyl] cyclohexanecarboxylate
CID 177226617
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
2-[2-[2-[2-(2-hydroxybenzoyl)oxyphenyl]acetyl]oxybenzoyl]oxybenzoic acid
CID 123849287
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
(2-butyl-4-methylphenyl) benzoate
CID 70578345

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate?
The IUPAC name of [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate (CID 172566863) is [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate.
What is the SMILES notation for [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate?
The canonical SMILES for [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate is CC(I)OC(=O)Cc1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate?
The InChIKey is LJNSLDLQPKTQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO4/c1-12(18)21-16(19)11-14-9-5-6-10-15(14)22-17(20)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3.
What are the key properties of [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate?
[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate has a molecular weight of 410.21 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate is sourced from PubChem (CID 172566863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).