ethyl 4-(3-bromopropyl)-2-chlorobenzoate

C12H14BrClO2 — CID 134645155

IUPACethyl 4-(3-bromopropyl)-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(CCCBr)cc1Cl
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)10-6-5-9(4-3-7-13)8-11(10)14/h5-6,8H,2-4,7H2,1H3
InChIKeyABELQOPHLAASNJ-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.84
Rot. Bonds5

About ethyl 4-(3-bromopropyl)-2-chlorobenzoate

ethyl 4-(3-bromopropyl)-2-chlorobenzoate (PubChem CID 134645155) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is ethyl 4-(3-bromopropyl)-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-(3-bromopropyl)-2-chlorobenzoate
PubChem CID134645155
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Nameethyl 4-(3-bromopropyl)-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(CCCBr)cc1Cl
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)10-6-5-9(4-3-7-13)8-11(10)14/h5-6,8H,2-4,7H2,1H3
InChIKeyABELQOPHLAASNJ-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
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-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
methyl 2-chloro-4-pentylbenzoate
CID 154455158
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
methyl 2-chloro-4-octylbenzoate
CID 135308122
ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
CID 147606579
ethyl 2-bromo-5-(3-chloropropyl)benzoate
CID 134631982
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
ethyl 2-(2-bromoethyl)-4-chlorobenzoate
CID 174442445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromopropyl)-2-chlorobenzoate?
The IUPAC name of ethyl 4-(3-bromopropyl)-2-chlorobenzoate (CID 134645155) is ethyl 4-(3-bromopropyl)-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-(3-bromopropyl)-2-chlorobenzoate?
The canonical SMILES for ethyl 4-(3-bromopropyl)-2-chlorobenzoate is CCOC(=O)c1ccc(CCCBr)cc1Cl.
What is the InChIKey of ethyl 4-(3-bromopropyl)-2-chlorobenzoate?
The InChIKey is ABELQOPHLAASNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-16-12(15)10-6-5-9(4-3-7-13)8-11(10)14/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(3-bromopropyl)-2-chlorobenzoate?
ethyl 4-(3-bromopropyl)-2-chlorobenzoate has a molecular weight of 305.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromopropyl)-2-chlorobenzoate is sourced from PubChem (CID 134645155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).