2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid

C12H15BrO5 — CID 171860878

IUPAC2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid
SMILESCOc1cc(C(O)C(O)CBr)ccc1CC(=O)O
InChIInChI=1S/C12H15BrO5/c1-18-10-4-8(12(17)9(14)6-13)3-2-7(10)5-11(15)16/h2-4,9,12,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyVLSKHQRDMOVLCS-UHFFFAOYSA-N
MW319.15 g/mol
LogP1.11
Rot. Bonds6

About 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid

2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid (PubChem CID 171860878) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid
PubChem CID171860878
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid
SMILESCOc1cc(C(O)C(O)CBr)ccc1CC(=O)O
InChIInChI=1S/C12H15BrO5/c1-18-10-4-8(12(17)9(14)6-13)3-2-7(10)5-11(15)16/h2-4,9,12,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyVLSKHQRDMOVLCS-UHFFFAOYSA-N
XLogP1.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
CID 171885737
4-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]butane-1,2-diol
CID 171892306
3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860852
5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771
2-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxyphenyl]acetic acid
CID 171866985
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
CID 82314353
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid (CID 171860878) is 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid is COc1cc(C(O)C(O)CBr)ccc1CC(=O)O.
What is the InChIKey of 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid?
The InChIKey is VLSKHQRDMOVLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-18-10-4-8(12(17)9(14)6-13)3-2-7(10)5-11(15)16/h2-4,9,12,14,17H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid?
2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid has a molecular weight of 319.15 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 171860878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).