2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid

C11H13BrO4 — CID 15078605

IUPAC2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid
SMILESCOCCC(O)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4/c1-16-7-6-11(15,10(13)14)8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14)
InChIKeyBHHILTHFECBNQG-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.76
Rot. Bonds5

About 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid

2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid (PubChem CID 15078605) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid
PubChem CID15078605
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid
SMILESCOCCC(O)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4/c1-16-7-6-11(15,10(13)14)8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14)
InChIKeyBHHILTHFECBNQG-UHFFFAOYSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455927
1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415630
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
4-bromo-N-(2-methoxyethoxy)benzamide
CID 79676789
2-amino-2-(4-bromophenyl)pentanoic acid
CID 83743848
methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate
CID 171526752
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
(2R)-2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 70114787
[1-chloro-2-(chloromethyl)-4-(2-methoxyethoxy)butan-2-yl]benzene
CID 79447335
2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712702
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid (CID 15078605) is 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid is COCCC(O)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid?
The InChIKey is BHHILTHFECBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-16-7-6-11(15,10(13)14)8-2-4-9(12)5-3-8/h2-5,15H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid?
2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid has a molecular weight of 289.12 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-hydroxy-4-methoxybutanoic acid is sourced from PubChem (CID 15078605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).