methyl 3-(3-bromo-4-propoxyphenyl)propanoate

C13H17BrO3 — CID 11449462

IUPACmethyl 3-(3-bromo-4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(CCC(=O)OC)cc1Br
InChIInChI=1S/C13H17BrO3/c1-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16-2/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyKSOPKKLPZDTYMX-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.34
Rot. Bonds6

About methyl 3-(3-bromo-4-propoxyphenyl)propanoate

methyl 3-(3-bromo-4-propoxyphenyl)propanoate (PubChem CID 11449462) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-propoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-propoxyphenyl)propanoate
PubChem CID11449462
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 3-(3-bromo-4-propoxyphenyl)propanoate
SMILESCCCOc1ccc(CCC(=O)OC)cc1Br
InChIInChI=1S/C13H17BrO3/c1-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16-2/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyKSOPKKLPZDTYMX-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
CID 165347629
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine
CID 104662970
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate
CID 82551620

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-propoxyphenyl)propanoate?
The IUPAC name of methyl 3-(3-bromo-4-propoxyphenyl)propanoate (CID 11449462) is methyl 3-(3-bromo-4-propoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-bromo-4-propoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(3-bromo-4-propoxyphenyl)propanoate is CCCOc1ccc(CCC(=O)OC)cc1Br.
What is the InChIKey of methyl 3-(3-bromo-4-propoxyphenyl)propanoate?
The InChIKey is KSOPKKLPZDTYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16-2/h4,6,9H,3,5,7-8H2,1-2H3.
What are the key properties of methyl 3-(3-bromo-4-propoxyphenyl)propanoate?
methyl 3-(3-bromo-4-propoxyphenyl)propanoate has a molecular weight of 301.18 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-propoxyphenyl)propanoate is sourced from PubChem (CID 11449462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).