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

C14H17ClO4 — CID 134648996

IUPACmethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cc(C(=O)OC)ccc1CCl
InChIInChI=1S/C14H17ClO4/c1-3-19-13(16)7-6-10-8-11(14(17)18-2)4-5-12(10)9-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySXXVGCOEFONXNO-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.71
Rot. Bonds6

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

methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134648996) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134648996
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cc(C(=O)OC)ccc1CCl
InChIInChI=1S/C14H17ClO4/c1-3-19-13(16)7-6-10-8-11(14(17)18-2)4-5-12(10)9-15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySXXVGCOEFONXNO-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
ethyl 3-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641174
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
methyl 4-(chloromethyl)-3-(2-oxopropyl)benzoate
CID 131373330
methyl 4-(chloromethyl)-3-hydrazinylbenzoate
CID 130894965
ethyl 3-(3-ethoxy-3-oxopropyl)-4-sulfanylbenzoate
CID 134641119
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
methyl 4-(3-bromo-2-oxopropyl)-3-(chloromethyl)benzoate
CID 134649147
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-4-methoxybenzoyl]benzoate
CID 14739655

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate (CID 134648996) is methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1cc(C(=O)OC)ccc1CCl.
What is the InChIKey of methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is SXXVGCOEFONXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-3-19-13(16)7-6-10-8-11(14(17)18-2)4-5-12(10)9-15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate?
methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 284.74 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134648996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).