(2-benzylphenyl) 2-(3-bromophenoxy)acetate

C21H17BrO3 — CID 7935105

IUPAC(2-benzylphenyl) 2-(3-bromophenoxy)acetate
SMILESO=C(COc1cccc(Br)c1)Oc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H17BrO3/c22-18-10-6-11-19(14-18)24-15-21(23)25-20-12-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2
InChIKeyDKZDEQGCSHCJTO-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.02
Rot. Bonds6

About (2-benzylphenyl) 2-(3-bromophenoxy)acetate

(2-benzylphenyl) 2-(3-bromophenoxy)acetate (PubChem CID 7935105) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is (2-benzylphenyl) 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name(2-benzylphenyl) 2-(3-bromophenoxy)acetate
PubChem CID7935105
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name(2-benzylphenyl) 2-(3-bromophenoxy)acetate
SMILESO=C(COc1cccc(Br)c1)Oc1ccccc1Cc1ccccc1
InChIInChI=1S/C21H17BrO3/c22-18-10-6-11-19(14-18)24-15-21(23)25-20-12-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2
InChIKeyDKZDEQGCSHCJTO-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 7943215
(2-amino-2-oxo-1-phenylethyl) 2-(3-bromophenoxy)acetate
CID 16595671
(2-formylphenyl) 2-(3-ethylphenoxy)acetate
CID 39199858
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
2-(2-benzylphenoxy)-2-oxoacetic acid
CID 141025614
[3-[(2-carboxyoxyphenyl)methyl]phenyl] phenyl carbonate
CID 175006580
(7-methoxynaphthalen-2-yl) 2-(3-bromophenoxy)acetate
CID 7581544
(2-chloro-4-nitrophenyl) 2-(3-bromophenoxy)acetate
CID 8881641
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
2-(3-bromophenoxy)-N-[2-[2-(difluoromethoxy)phenyl]ethyl]acetamide
CID 112772196

Frequently Asked Questions

What is the IUPAC name of (2-benzylphenyl) 2-(3-bromophenoxy)acetate?
The IUPAC name of (2-benzylphenyl) 2-(3-bromophenoxy)acetate (CID 7935105) is (2-benzylphenyl) 2-(3-bromophenoxy)acetate.
What is the SMILES notation for (2-benzylphenyl) 2-(3-bromophenoxy)acetate?
The canonical SMILES for (2-benzylphenyl) 2-(3-bromophenoxy)acetate is O=C(COc1cccc(Br)c1)Oc1ccccc1Cc1ccccc1.
What is the InChIKey of (2-benzylphenyl) 2-(3-bromophenoxy)acetate?
The InChIKey is DKZDEQGCSHCJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-18-10-6-11-19(14-18)24-15-21(23)25-20-12-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-12,14H,13,15H2.
What are the key properties of (2-benzylphenyl) 2-(3-bromophenoxy)acetate?
(2-benzylphenyl) 2-(3-bromophenoxy)acetate has a molecular weight of 397.27 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylphenyl) 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 7935105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).