ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate

C13H16Cl2O2 — CID 134649178

IUPACethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
SMILESCCOC(=O)c1cc(CCl)ccc1CCCCl
InChIInChI=1S/C13H16Cl2O2/c1-2-17-13(16)12-8-10(9-15)5-6-11(12)4-3-7-14/h5-6,8H,2-4,7,9H2,1H3
InChIKeyLIZVIOYLBCTBII-UHFFFAOYSA-N
MW275.18 g/mol
LogP3.77
Rot. Bonds6

About ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate

ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate (PubChem CID 134649178) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
PubChem CID134649178
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Nameethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
SMILESCCOC(=O)c1cc(CCl)ccc1CCCCl
InChIInChI=1S/C13H16Cl2O2/c1-2-17-13(16)12-8-10(9-15)5-6-11(12)4-3-7-14/h5-6,8H,2-4,7,9H2,1H3
InChIKeyLIZVIOYLBCTBII-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloropropyl)-5-sulfanylbenzoate
CID 134642624
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
methyl 5-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134649094
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate?
The IUPAC name of ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate (CID 134649178) is ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate.
What is the SMILES notation for ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate?
The canonical SMILES for ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate is CCOC(=O)c1cc(CCl)ccc1CCCCl.
What is the InChIKey of ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate?
The InChIKey is LIZVIOYLBCTBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-2-17-13(16)12-8-10(9-15)5-6-11(12)4-3-7-14/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate?
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate has a molecular weight of 275.18 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate is sourced from PubChem (CID 134649178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).