2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate

C16H19BrO3 — CID 55449824

IUPAC2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)C1CC2CCC1C2
InChIInChI=1S/C16H19BrO3/c17-13-3-5-14(6-4-13)19-7-8-20-16(18)15-10-11-1-2-12(15)9-11/h3-6,11-12,15H,1-2,7-10H2
InChIKeyIGCLIRXUZZGDAV-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.81
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate

2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 55449824) has the molecular formula C16H19BrO3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID55449824
Molecular FormulaC16H19BrO3
Molecular Weight339.23 g/mol
Exact Mass338.05
IUPAC Name2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)C1CC2CCC1C2
InChIInChI=1S/C16H19BrO3/c17-13-3-5-14(6-4-13)19-7-8-20-16(18)15-10-11-1-2-12(15)9-11/h3-6,11-12,15H,1-2,7-10H2
InChIKeyIGCLIRXUZZGDAV-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl 2-methylcyclopropane-1-carboxylate
CID 55314844
2-(2H-triazol-4-yl)ethyl (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98768095
2-hydroxyethyl bicyclo[2.2.1]heptane-2-carboxylate;2-methylpropane
CID 91028448
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
2-[(4S)-bicyclo[2.2.1]heptane-2-carbonyl]oxyethyl-ethyl-dipropylazanium
CID 155170635
2-(4-bromophenoxy)ethyl 2-(4-chlorophenoxy)acetate
CID 2363711
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
1-(2-bicyclo[2.2.1]heptanyl)-4-phenoxybutan-2-one
CID 79558066
2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate
CID 91721746
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate (CID 55449824) is 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate is O=C(OCCOc1ccc(Br)cc1)C1CC2CCC1C2.
What is the InChIKey of 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IGCLIRXUZZGDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3/c17-13-3-5-14(6-4-13)19-7-8-20-16(18)15-10-11-1-2-12(15)9-11/h3-6,11-12,15H,1-2,7-10H2.
What are the key properties of 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate?
2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 339.23 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 55449824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).