oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate

C14H17BrO3 — CID 78789837

IUPACoxolan-2-ylmethyl 3-(3-bromophenyl)propanoate
SMILESO=C(CCc1cccc(Br)c1)OCC1CCCO1
InChIInChI=1S/C14H17BrO3/c15-12-4-1-3-11(9-12)6-7-14(16)18-10-13-5-2-8-17-13/h1,3-4,9,13H,2,5-8,10H2
InChIKeyCTYNPUKPOBVBES-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.10
Rot. Bonds5

About oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate

oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate (PubChem CID 78789837) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-(3-bromophenyl)propanoate
PubChem CID78789837
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameoxolan-2-ylmethyl 3-(3-bromophenyl)propanoate
SMILESO=C(CCc1cccc(Br)c1)OCC1CCCO1
InChIInChI=1S/C14H17BrO3/c15-12-4-1-3-11(9-12)6-7-14(16)18-10-13-5-2-8-17-13/h1,3-4,9,13H,2,5-8,10H2
InChIKeyCTYNPUKPOBVBES-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzeneacetic acid, (tetrahydro-2-furanyl)methyl ester
CID 95395
Methyl 3-(3-bromophenyl)propanoate
CID 20824079
Tert-butyl 2-(3-bromophenyl)acetate
CID 53936336
Tert-butyl 3-(3-bromophenyl)propanoate
CID 54177962
Dithiolan-4-yl 3-(4-bromophenyl)propanoate
CID 72163292
Ethyl 2-(3-bromophenyl)-2-fluoroacetate
CID 57989125
Pent-4-enyl 3-(4-bromophenyl)-3-fluoropropanoate
CID 134861346
3-(4-Bromophenyl)propionic acid ethyl ester
CID 12731927
Ethyl 2-(3-bromobenzyl)acrylate
CID 69436851
Ethyl 3-(3-bromophenyl)-3-fluoropropanoate
CID 12566385
Tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate
CID 58136700
Tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate
CID 58136772

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate?
The IUPAC name of oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate (CID 78789837) is oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate?
The canonical SMILES for oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate is O=C(CCc1cccc(Br)c1)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate?
The InChIKey is CTYNPUKPOBVBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-12-4-1-3-11(9-12)6-7-14(16)18-10-13-5-2-8-17-13/h1,3-4,9,13H,2,5-8,10H2.
What are the key properties of oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate?
oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate has a molecular weight of 313.19 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-(3-bromophenyl)propanoate is sourced from PubChem (CID 78789837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).