ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate

C17H23BrO3 — CID 22559143

IUPACethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC2CCCC2)c(Br)c1
InChIInChI=1S/C17H23BrO3/c1-2-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-4-6-14/h7,9,11,14H,2-6,8,10,12H2,1H3
InChIKeySEXMYPFCQHQBLN-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.51
Rot. Bonds7

About ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate

ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate (PubChem CID 22559143) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate
PubChem CID22559143
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Nameethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC2CCCC2)c(Br)c1
InChIInChI=1S/C17H23BrO3/c1-2-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-4-6-14/h7,9,11,14H,2-6,8,10,12H2,1H3
InChIKeySEXMYPFCQHQBLN-UHFFFAOYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
O-[[3-bromo-4-(cyclobutylmethoxy)phenyl]methyl]hydroxylamine
CID 117461132
ethyl 3-[4-(cyclopentylmethoxy)-3-(2-imino-3-methyl-1,3-benzothiazol-6-yl)phenyl]propanoate
CID 22558731
2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate
CID 22558638
ethyl 4-[2-(cyclohexylmethoxy)phenyl]-4-oxobutanoate
CID 11723416
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 63046576
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate (CID 22559143) is ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate is CCOC(=O)CCc1ccc(OCC2CCCC2)c(Br)c1.
What is the InChIKey of ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate?
The InChIKey is SEXMYPFCQHQBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-2-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-4-6-14/h7,9,11,14H,2-6,8,10,12H2,1H3.
What are the key properties of ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate?
ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate has a molecular weight of 355.27 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-bromo-4-(cyclopentylmethoxy)phenyl]propanoate is sourced from PubChem (CID 22559143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).