ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate

C12H12BrClO3 — CID 134632890

IUPACethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(CC(=O)CCl)c1
InChIInChI=1S/C12H12BrClO3/c1-2-17-12(16)9-3-8(4-10(13)6-9)5-11(15)7-14/h3-4,6H,2,5,7H2,1H3
InChIKeyUHTSBUIBBKYHFM-UHFFFAOYSA-N
MW319.58 g/mol
LogP2.98
Rot. Bonds5

About ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate

ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate (PubChem CID 134632890) has the molecular formula C12H12BrClO3 and a molecular weight of 319.58 g/mol. Its IUPAC name is ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
PubChem CID134632890
Molecular FormulaC12H12BrClO3
Molecular Weight319.58 g/mol
Exact Mass317.97
IUPAC Nameethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(Br)cc(CC(=O)CCl)c1
InChIInChI=1S/C12H12BrClO3/c1-2-17-12(16)9-3-8(4-10(13)6-9)5-11(15)7-14/h3-4,6H,2,5,7H2,1H3
InChIKeyUHTSBUIBBKYHFM-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.58
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one
CID 118815495
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
CID 134644424
ethyl 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
CID 134645365
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 171383396

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate?
The IUPAC name of ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate (CID 134632890) is ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate is CCOC(=O)c1cc(Br)cc(CC(=O)CCl)c1.
What is the InChIKey of ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate?
The InChIKey is UHTSBUIBBKYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO3/c1-2-17-12(16)9-3-8(4-10(13)6-9)5-11(15)7-14/h3-4,6H,2,5,7H2,1H3.
What are the key properties of ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate?
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate has a molecular weight of 319.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate is sourced from PubChem (CID 134632890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).