(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid

C12H13BrO4 — CID 126513471

IUPAC(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid
SMILESCOc1ccc(Br)c(C=C[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C12H13BrO4/c1-17-10-4-5-11(13)8(6-10)2-3-9(7-14)12(15)16/h2-6,9,14H,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDTXWAZBHHPHINE-VIFPVBQESA-N
MW301.14 g/mol
LogP2.16
Rot. Bonds5

About (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid

(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid (PubChem CID 126513471) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid.

Molecular Properties

Compound Name(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid
PubChem CID126513471
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid
SMILESCOc1ccc(Br)c(C=C[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C12H13BrO4/c1-17-10-4-5-11(13)8(6-10)2-3-9(7-14)12(15)16/h2-6,9,14H,7H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDTXWAZBHHPHINE-VIFPVBQESA-N
XLogP2.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362
3-(2-bromo-5-methoxyphenyl)prop-2-en-1-ol
CID 169454365
1-bromo-2-[(E)-3-chlorobut-1-enyl]-4-methoxybenzene
CID 130538931
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
1,3-bis[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]urea
CID 5334969
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
1,4-dimethoxy-2-[(E)-3-methylbut-1-enyl]benzene
CID 130417604

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid?
The IUPAC name of (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid (CID 126513471) is (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid.
What is the SMILES notation for (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid?
The canonical SMILES for (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid is COc1ccc(Br)c(C=C[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid?
The InChIKey is DTXWAZBHHPHINE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrO4/c1-17-10-4-5-11(13)8(6-10)2-3-9(7-14)12(15)16/h2-6,9,14H,7H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid?
(2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-bromo-5-methoxyphenyl)-2-(hydroxymethyl)but-3-enoic acid is sourced from PubChem (CID 126513471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).