ethyl 4-(2-chloropropanoyl)-3-formylbenzoate

C13H13ClO4 — CID 134641196

IUPACethyl 4-(2-chloropropanoyl)-3-formylbenzoate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Cl)c(C=O)c1
InChIInChI=1S/C13H13ClO4/c1-3-18-13(17)9-4-5-11(10(6-9)7-15)12(16)8(2)14/h4-8H,3H2,1-2H3
InChIKeyZMMZCQXTUFUNON-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.49
Rot. Bonds5

About ethyl 4-(2-chloropropanoyl)-3-formylbenzoate

ethyl 4-(2-chloropropanoyl)-3-formylbenzoate (PubChem CID 134641196) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 4-(2-chloropropanoyl)-3-formylbenzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloropropanoyl)-3-formylbenzoate
PubChem CID134641196
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl 4-(2-chloropropanoyl)-3-formylbenzoate
SMILESCCOC(=O)c1ccc(C(=O)C(C)Cl)c(C=O)c1
InChIInChI=1S/C13H13ClO4/c1-3-18-13(17)9-4-5-11(10(6-9)7-15)12(16)8(2)14/h4-8H,3H2,1-2H3
InChIKeyZMMZCQXTUFUNON-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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'}

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Related Compounds

ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
CID 134643770
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648937
ethyl 3-formyl-4-(3-oxopropyl)benzoate
CID 134643872
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
ethyl 3-formyl-4-trimethylsilyloxybenzoate
CID 167723908
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
CID 134645004
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloropropanoyl)-3-formylbenzoate?
The IUPAC name of ethyl 4-(2-chloropropanoyl)-3-formylbenzoate (CID 134641196) is ethyl 4-(2-chloropropanoyl)-3-formylbenzoate.
What is the SMILES notation for ethyl 4-(2-chloropropanoyl)-3-formylbenzoate?
The canonical SMILES for ethyl 4-(2-chloropropanoyl)-3-formylbenzoate is CCOC(=O)c1ccc(C(=O)C(C)Cl)c(C=O)c1.
What is the InChIKey of ethyl 4-(2-chloropropanoyl)-3-formylbenzoate?
The InChIKey is ZMMZCQXTUFUNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-18-13(17)9-4-5-11(10(6-9)7-15)12(16)8(2)14/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-chloropropanoyl)-3-formylbenzoate?
ethyl 4-(2-chloropropanoyl)-3-formylbenzoate has a molecular weight of 268.70 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloropropanoyl)-3-formylbenzoate is sourced from PubChem (CID 134641196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).