methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate

C16H23BrO3 — CID 165347629

IUPACmethyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
SMILESCCC(CC)COc1ccc(CCC(=O)OC)cc1Br
InChIInChI=1S/C16H23BrO3/c1-4-12(5-2)11-20-15-8-6-13(10-14(15)17)7-9-16(18)19-3/h6,8,10,12H,4-5,7,9,11H2,1-3H3
InChIKeyRVVUBCVWXRFELV-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.37
Rot. Bonds8

About methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate

methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate (PubChem CID 165347629) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
PubChem CID165347629
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Namemethyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
SMILESCCC(CC)COc1ccc(CCC(=O)OC)cc1Br
InChIInChI=1S/C16H23BrO3/c1-4-12(5-2)11-20-15-8-6-13(10-14(15)17)7-9-16(18)19-3/h6,8,10,12H,4-5,7,9,11H2,1-3H3
InChIKeyRVVUBCVWXRFELV-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate (CID 165347629) is methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate is CCC(CC)COc1ccc(CCC(=O)OC)cc1Br.
What is the InChIKey of methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate?
The InChIKey is RVVUBCVWXRFELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-4-12(5-2)11-20-15-8-6-13(10-14(15)17)7-9-16(18)19-3/h6,8,10,12H,4-5,7,9,11H2,1-3H3.
What are the key properties of methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate?
methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate has a molecular weight of 343.26 g/mol, XLogP of 4.37, 8 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-(2-ethylbutoxy)phenyl]propanoate is sourced from PubChem (CID 165347629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).