ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate

C18H19BrO3 — CID 142629518

IUPACethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)CC(O)(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3/c1-2-22-17(20)13-18(21,12-14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11,21H,2,12-13H2,1H3
InChIKeySMHJSBYVIWGUAB-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.83
Rot. Bonds6

About ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate

ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate (PubChem CID 142629518) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
PubChem CID142629518
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Nameethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)CC(O)(Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3/c1-2-22-17(20)13-18(21,12-14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11,21H,2,12-13H2,1H3
InChIKeySMHJSBYVIWGUAB-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
1-(4-bromophenyl)-2-phenylpentan-2-ol
CID 60797698
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 3-(4-bromophenyl)-3-(dimethylamino)pentanoate
CID 64539878
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-phenylacetate
CID 7590
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate (CID 142629518) is ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate is CCOC(=O)CC(O)(Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate?
The InChIKey is SMHJSBYVIWGUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-2-22-17(20)13-18(21,12-14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11,21H,2,12-13H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate?
ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate has a molecular weight of 363.25 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 142629518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).