ethyl 3-bromo-4-(3-chloropropyl)benzoate

C12H14BrClO2 — CID 134632858

IUPACethyl 3-bromo-4-(3-chloropropyl)benzoate
SMILESCCOC(=O)c1ccc(CCCCl)c(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)10-6-5-9(4-3-7-14)11(13)8-10/h5-6,8H,2-4,7H2,1H3
InChIKeyMEXYDTPREGGZEW-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.80
Rot. Bonds5

About ethyl 3-bromo-4-(3-chloropropyl)benzoate

ethyl 3-bromo-4-(3-chloropropyl)benzoate (PubChem CID 134632858) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is ethyl 3-bromo-4-(3-chloropropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(3-chloropropyl)benzoate
PubChem CID134632858
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Nameethyl 3-bromo-4-(3-chloropropyl)benzoate
SMILESCCOC(=O)c1ccc(CCCCl)c(Br)c1
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)10-6-5-9(4-3-7-14)11(13)8-10/h5-6,8H,2-4,7H2,1H3
InChIKeyMEXYDTPREGGZEW-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.80
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 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
ethyl 3,4-dibutylbenzoate
CID 166060053
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 2-(3-chloropropyl)-5-sulfanylbenzoate
CID 134642624
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 3-amino-4-pentylbenzoate
CID 86672311

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(3-chloropropyl)benzoate?
The IUPAC name of ethyl 3-bromo-4-(3-chloropropyl)benzoate (CID 134632858) is ethyl 3-bromo-4-(3-chloropropyl)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(3-chloropropyl)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(3-chloropropyl)benzoate is CCOC(=O)c1ccc(CCCCl)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(3-chloropropyl)benzoate?
The InChIKey is MEXYDTPREGGZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-16-12(15)10-6-5-9(4-3-7-14)11(13)8-10/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 3-bromo-4-(3-chloropropyl)benzoate?
ethyl 3-bromo-4-(3-chloropropyl)benzoate has a molecular weight of 305.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(3-chloropropyl)benzoate is sourced from PubChem (CID 134632858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).