(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid

C12H15BrO5 — CID 114207364

IUPAC(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
SMILESCOc1ccc([C@@H](O)CCC(=O)O)c(OC)c1Br
InChIInChI=1S/C12H15BrO5/c1-17-9-5-3-7(12(18-2)11(9)13)8(14)4-6-10(15)16/h3,5,8,14H,4,6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyDCDKRYTUWLRJFK-QMMMGPOBSA-N
MW319.15 g/mol
LogP2.36
Rot. Bonds6

About (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid

(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid (PubChem CID 114207364) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
PubChem CID114207364
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid
SMILESCOc1ccc([C@@H](O)CCC(=O)O)c(OC)c1Br
InChIInChI=1S/C12H15BrO5/c1-17-9-5-3-7(12(18-2)11(9)13)8(14)4-6-10(15)16/h3,5,8,14H,4,6H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyDCDKRYTUWLRJFK-QMMMGPOBSA-N
XLogP2.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 103523197
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
1-(3-bromo-2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-ol
CID 103524557
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 103524551
1-(3-bromo-2,4-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165538
4-(2-fluoro-4-methoxyphenyl)-4-hydroxybutanoic acid
CID 43561615
(1R)-3-amino-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 97051483
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanol
CID 107978790

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid?
The IUPAC name of (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid (CID 114207364) is (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid.
What is the SMILES notation for (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid?
The canonical SMILES for (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid is COc1ccc([C@@H](O)CCC(=O)O)c(OC)c1Br.
What is the InChIKey of (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid?
The InChIKey is DCDKRYTUWLRJFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-17-9-5-3-7(12(18-2)11(9)13)8(14)4-6-10(15)16/h3,5,8,14H,4,6H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid?
(4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid has a molecular weight of 319.15 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-2,4-dimethoxyphenyl)-4-hydroxybutanoic acid is sourced from PubChem (CID 114207364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).