ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate

C13H13ClO4 — CID 134642864

IUPACethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
SMILESCCOC(=O)c1cccc(C(Cl)C(C)=O)c1C=O
InChIInChI=1S/C13H13ClO4/c1-3-18-13(17)10-6-4-5-9(11(10)7-15)12(14)8(2)16/h4-7,12H,3H2,1-2H3
InChIKeyKHFWRXGMSMOQIY-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate

ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate (PubChem CID 134642864) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
PubChem CID134642864
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
SMILESCCOC(=O)c1cccc(C(Cl)C(C)=O)c1C=O
InChIInChI=1S/C13H13ClO4/c1-3-18-13(17)10-6-4-5-9(11(10)7-15)12(14)8(2)16/h4-7,12H,3H2,1-2H3
InChIKeyKHFWRXGMSMOQIY-UHFFFAOYSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate 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 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
ethyl 2-formyl-3-propanoylbenzoate
CID 134642892
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641859
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate?
The IUPAC name of ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate (CID 134642864) is ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate.
What is the SMILES notation for ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate?
The canonical SMILES for ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate is CCOC(=O)c1cccc(C(Cl)C(C)=O)c1C=O.
What is the InChIKey of ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate?
The InChIKey is KHFWRXGMSMOQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-18-13(17)10-6-4-5-9(11(10)7-15)12(14)8(2)16/h4-7,12H,3H2,1-2H3.
What are the key properties of ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate?
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate has a molecular weight of 268.70 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate is sourced from PubChem (CID 134642864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).