benzyl 2-[2-(3-bromopropoxy)phenyl]acetate

C18H19BrO3 — CID 22417251

IUPACbenzyl 2-[2-(3-bromopropoxy)phenyl]acetate
SMILESO=C(Cc1ccccc1OCCCBr)OCc1ccccc1
InChIInChI=1S/C18H19BrO3/c19-11-6-12-21-17-10-5-4-9-16(17)13-18(20)22-14-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyIZQNMVRHQAGOQY-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.14
Rot. Bonds8

About benzyl 2-[2-(3-bromopropoxy)phenyl]acetate

benzyl 2-[2-(3-bromopropoxy)phenyl]acetate (PubChem CID 22417251) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is benzyl 2-[2-(3-bromopropoxy)phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-(3-bromopropoxy)phenyl]acetate
PubChem CID22417251
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Namebenzyl 2-[2-(3-bromopropoxy)phenyl]acetate
SMILESO=C(Cc1ccccc1OCCCBr)OCc1ccccc1
InChIInChI=1S/C18H19BrO3/c19-11-6-12-21-17-10-5-4-9-16(17)13-18(20)22-14-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyIZQNMVRHQAGOQY-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998
[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate
CID 67660549
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
benzyl 2-(2-piperidin-4-yloxyphenyl)acetate
CID 71586471
benzyl 4-phenylbutanoate
CID 11961623
2-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate
CID 87805473
dibenzyl 4-oxoheptanedioate
CID 14639376
[4-[[2-(2-fluorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-fluorophenyl)acetate
CID 23737434

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(3-bromopropoxy)phenyl]acetate?
The IUPAC name of benzyl 2-[2-(3-bromopropoxy)phenyl]acetate (CID 22417251) is benzyl 2-[2-(3-bromopropoxy)phenyl]acetate.
What is the SMILES notation for benzyl 2-[2-(3-bromopropoxy)phenyl]acetate?
The canonical SMILES for benzyl 2-[2-(3-bromopropoxy)phenyl]acetate is O=C(Cc1ccccc1OCCCBr)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(3-bromopropoxy)phenyl]acetate?
The InChIKey is IZQNMVRHQAGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c19-11-6-12-21-17-10-5-4-9-16(17)13-18(20)22-14-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2.
What are the key properties of benzyl 2-[2-(3-bromopropoxy)phenyl]acetate?
benzyl 2-[2-(3-bromopropoxy)phenyl]acetate has a molecular weight of 363.25 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(3-bromopropoxy)phenyl]acetate is sourced from PubChem (CID 22417251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).