ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate

C17H17BrO3 — CID 102412333

IUPACethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)CC(O)(c1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H17BrO3/c1-2-21-16(19)12-17(20,13-8-4-3-5-9-13)14-10-6-7-11-15(14)18/h3-11,20H,2,12H2,1H3
InChIKeyAWRPAMFZHVRPGO-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.64
Rot. Bonds5

About ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate

ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate (PubChem CID 102412333) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
PubChem CID102412333
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Nameethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)CC(O)(c1ccccc1)c1ccccc1Br
InChIInChI=1S/C17H17BrO3/c1-2-21-16(19)12-17(20,13-8-4-3-5-9-13)14-10-6-7-11-15(14)18/h3-11,20H,2,12H2,1H3
InChIKeyAWRPAMFZHVRPGO-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
ethyl (3S)-3-hydroxy-3-phenyl-3-pyridin-2-ylpropanoate
CID 124644619
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646
ethyl 3-hydroxy-3-phenylhex-4-enoate
CID 66650446
ethyl 3-hydroxy-3,3-bis(3-methoxyphenyl)propanoate
CID 22743437
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103975095
ethyl 3-(4-bromophenyl)-3-hydroxy-4-phenylbutanoate
CID 142629518
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 3-amino-3-(2-methylphenyl)butanoate
CID 79849157
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273
2-(2-bromophenyl)-2-ethoxycarbonyl-4-methoxybutanoic acid
CID 103975091
2-(2-bromophenyl)-2-ethoxycarbonyl-5-methylhex-4-enoic acid
CID 103975096

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate (CID 102412333) is ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate is CCOC(=O)CC(O)(c1ccccc1)c1ccccc1Br.
What is the InChIKey of ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate?
The InChIKey is AWRPAMFZHVRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-2-21-16(19)12-17(20,13-8-4-3-5-9-13)14-10-6-7-11-15(14)18/h3-11,20H,2,12H2,1H3.
What are the key properties of ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate?
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate has a molecular weight of 349.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 102412333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).