ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate

C18H19BrO3 — CID 67031076

IUPACethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)Oc1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3/c1-2-21-18(20)17(13-8-14-6-4-3-5-7-14)22-16-11-9-15(19)10-12-16/h3-7,9-12,17H,2,8,13H2,1H3/t17-/m0/s1
InChIKeyQASFGPIDZVILGP-KRWDZBQOSA-N
MW363.25 g/mol
LogP4.39
Rot. Bonds7

About ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate

ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate (PubChem CID 67031076) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
PubChem CID67031076
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Nameethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)Oc1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3/c1-2-21-18(20)17(13-8-14-6-4-3-5-7-14)22-16-11-9-15(19)10-12-16/h3-7,9-12,17H,2,8,13H2,1H3/t17-/m0/s1
InChIKeyQASFGPIDZVILGP-KRWDZBQOSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86588891
(2R)-2-(4-bromophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 26218057
ethyl 2-phenoxydecanoate
CID 101000092
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
CID 71545011
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
diethyl 2-phenoxybutanedioate
CID 72766015
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
ethyl 3-(4-bromophenoxy)-2-methylbutanoate
CID 146594180

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate (CID 67031076) is ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)Oc1ccc(Br)cc1.
What is the InChIKey of ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate?
The InChIKey is QASFGPIDZVILGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-2-21-18(20)17(13-8-14-6-4-3-5-7-14)22-16-11-9-15(19)10-12-16/h3-7,9-12,17H,2,8,13H2,1H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate?
ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate has a molecular weight of 363.25 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate is sourced from PubChem (CID 67031076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).