ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate

C12H12ClIO3 — CID 134641105

IUPACethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
SMILESCCOC(=O)c1cccc(I)c1CC(=O)CCl
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)9-4-3-5-11(14)10(9)6-8(15)7-13/h3-5H,2,6-7H2,1H3
InChIKeyQYLSMFSBBYSXER-UHFFFAOYSA-N
MW366.58 g/mol
LogP2.82
Rot. Bonds5

About ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate

ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate (PubChem CID 134641105) has the molecular formula C12H12ClIO3 and a molecular weight of 366.58 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
PubChem CID134641105
Molecular FormulaC12H12ClIO3
Molecular Weight366.58 g/mol
Exact Mass365.95
IUPAC Nameethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
SMILESCCOC(=O)c1cccc(I)c1CC(=O)CCl
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)9-4-3-5-11(14)10(9)6-8(15)7-13/h3-5H,2,6-7H2,1H3
InChIKeyQYLSMFSBBYSXER-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate 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

ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
ethyl 3-amino-2-(3-bromo-2-oxopropyl)benzoate
CID 134645419
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
ethyl 2-iodo-6-propanoylbenzoate
CID 134641127
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682
ethyl 3-ethylsulfanyl-2-iodobenzoate
CID 91876292
ethyl 2-(3-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134643098
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate?
The IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate (CID 134641105) is ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate?
The canonical SMILES for ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate is CCOC(=O)c1cccc(I)c1CC(=O)CCl.
What is the InChIKey of ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate?
The InChIKey is QYLSMFSBBYSXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIO3/c1-2-17-12(16)9-4-3-5-11(14)10(9)6-8(15)7-13/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate?
ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate has a molecular weight of 366.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate is sourced from PubChem (CID 134641105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).