ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate

C18H19BrO3 — CID 22718779

IUPACethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(C)(O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrO3/c1-3-22-17(20)12-18(2,21)15-8-4-13(5-9-15)14-6-10-16(19)11-7-14/h4-11,21H,3,12H2,1-2H3
InChIKeyFXBUWJODPKIBNP-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.28
Rot. Bonds5

About ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate

ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate (PubChem CID 22718779) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
PubChem CID22718779
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Nameethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(C)(O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrO3/c1-3-22-17(20)12-18(2,21)15-8-4-13(5-9-15)14-6-10-16(19)11-7-14/h4-11,21H,3,12H2,1-2H3
InChIKeyFXBUWJODPKIBNP-UHFFFAOYSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
CID 55071355
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 3-(4-bromophenyl)-3-(dimethylamino)pentanoate
CID 64539878
ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
CID 142629518
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate?
The IUPAC name of ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate (CID 22718779) is ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate is CCOC(=O)CC(C)(O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate?
The InChIKey is FXBUWJODPKIBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-3-22-17(20)12-18(2,21)15-8-4-13(5-9-15)14-6-10-16(19)11-7-14/h4-11,21H,3,12H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate?
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate has a molecular weight of 363.25 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate is sourced from PubChem (CID 22718779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).