2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate

C14H19BrO3 — CID 78790223

IUPAC2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate
SMILESCC(C)OCCOC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C14H19BrO3/c1-11(2)17-8-9-18-14(16)7-6-12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJDMFUIRLFNWAHA-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.35
Rot. Bonds7

About 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate

2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate (PubChem CID 78790223) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate
PubChem CID78790223
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate
SMILESCC(C)OCCOC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C14H19BrO3/c1-11(2)17-8-9-18-14(16)7-6-12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3
InChIKeyJDMFUIRLFNWAHA-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.35
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

1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
3-(3-bromophenyl)propanamide;ethane
CID 91218964
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
3-(3-bromophenyl)propanamide
CID 20823841
1-(3-bromophenyl)-3-propan-2-yloxypropan-2-one
CID 79566730
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
6-(3-bromophenyl)-2-methylhexan-3-one
CID 64505952

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate?
The IUPAC name of 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate (CID 78790223) is 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate?
The canonical SMILES for 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate is CC(C)OCCOC(=O)CCc1cccc(Br)c1.
What is the InChIKey of 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate?
The InChIKey is JDMFUIRLFNWAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-11(2)17-8-9-18-14(16)7-6-12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate?
2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate has a molecular weight of 315.21 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate is sourced from PubChem (CID 78790223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).