ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate

C14H17ClO4 — CID 134643165

IUPACethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)ccc1Cl
InChIInChI=1S/C14H17ClO4/c1-3-18-13(16)8-6-10-9-11(5-7-12(10)15)14(17)19-4-2/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyBLRHDDOKBUTDEU-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.01
Rot. Bonds6

About ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate

ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134643165) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134643165
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)ccc1Cl
InChIInChI=1S/C14H17ClO4/c1-3-18-13(16)8-6-10-9-11(5-7-12(10)15)14(17)19-4-2/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyBLRHDDOKBUTDEU-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 4-chloro-3-(3-oxopropyl)benzoate
CID 134645158
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
CID 91605979
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
(2-ethoxy-2-oxoethyl) 3-(2,3-dichlorophenyl)propanoate
CID 78877457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate (CID 134643165) is ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1cc(C(=O)OCC)ccc1Cl.
What is the InChIKey of ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is BLRHDDOKBUTDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-3-18-13(16)8-6-10-9-11(5-7-12(10)15)14(17)19-4-2/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate?
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 284.74 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134643165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).