1-(3-bromophenyl)ethyl benzoate

C15H13BrO2 — CID 141056018

IUPAC1-(3-bromophenyl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C15H13BrO2/c1-11(13-8-5-9-14(16)10-13)18-15(17)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyZZLQZSNORVMEBU-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.37
Rot. Bonds3

About 1-(3-bromophenyl)ethyl benzoate

1-(3-bromophenyl)ethyl benzoate (PubChem CID 141056018) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)ethyl benzoate.

Molecular Properties

Compound Name1-(3-bromophenyl)ethyl benzoate
PubChem CID141056018
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Name1-(3-bromophenyl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C15H13BrO2/c1-11(13-8-5-9-14(16)10-13)18-15(17)12-6-3-2-4-7-12/h2-11H,1H3
InChIKeyZZLQZSNORVMEBU-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-phenylethyl benzoate
CID 174857426
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428
bromobenzene;methyl benzoate
CID 175243928
1-phenylethyl 4-(methylamino)benzoate
CID 104625559
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)ethyl benzoate?
The IUPAC name of 1-(3-bromophenyl)ethyl benzoate (CID 141056018) is 1-(3-bromophenyl)ethyl benzoate.
What is the SMILES notation for 1-(3-bromophenyl)ethyl benzoate?
The canonical SMILES for 1-(3-bromophenyl)ethyl benzoate is CC(OC(=O)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)ethyl benzoate?
The InChIKey is ZZLQZSNORVMEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-11(13-8-5-9-14(16)10-13)18-15(17)12-6-3-2-4-7-12/h2-11H,1H3.
What are the key properties of 1-(3-bromophenyl)ethyl benzoate?
1-(3-bromophenyl)ethyl benzoate has a molecular weight of 305.17 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)ethyl benzoate is sourced from PubChem (CID 141056018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).