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

C15H19ClO4 — CID 134649107

IUPACethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)ccc1CCl
InChIInChI=1S/C15H19ClO4/c1-3-19-14(17)8-7-11-9-12(15(18)20-4-2)5-6-13(11)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyRCOXTFPJPYBLQH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.10
Rot. Bonds7

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

ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134649107) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134649107
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cc(C(=O)OCC)ccc1CCl
InChIInChI=1S/C15H19ClO4/c1-3-19-14(17)8-7-11-9-12(15(18)20-4-2)5-6-13(11)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyRCOXTFPJPYBLQH-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134648996
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate (CID 134649107) is ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1cc(C(=O)OCC)ccc1CCl.
What is the InChIKey of ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is RCOXTFPJPYBLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-3-19-14(17)8-7-11-9-12(15(18)20-4-2)5-6-13(11)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 298.77 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134649107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).