5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid

C13H16Br2O4 — CID 174526749

IUPAC5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid
SMILESCOCc1cc(COC)c(C(=O)O)cc1CC(Br)Br
InChIInChI=1S/C13H16Br2O4/c1-18-6-9-3-10(7-19-2)11(13(16)17)4-8(9)5-12(14)15/h3-4,12H,5-7H2,1-2H3,(H,16,17)
InChIKeyMVPFKOPYBHMSGG-UHFFFAOYSA-N
MW396.08 g/mol
LogP3.34
Rot. Bonds7

About 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid

5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid (PubChem CID 174526749) has the molecular formula C13H16Br2O4 and a molecular weight of 396.08 g/mol. Its IUPAC name is 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid.

Molecular Properties

Compound Name5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid
PubChem CID174526749
Molecular FormulaC13H16Br2O4
Molecular Weight396.08 g/mol
Exact Mass393.94
IUPAC Name5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid
SMILESCOCc1cc(COC)c(C(=O)O)cc1CC(Br)Br
InChIInChI=1S/C13H16Br2O4/c1-18-6-9-3-10(7-19-2)11(13(16)17)4-8(9)5-12(14)15/h3-4,12H,5-7H2,1-2H3,(H,16,17)
InChIKeyMVPFKOPYBHMSGG-UHFFFAOYSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)naphthalene-2-carboxylic acid
CID 132596930
4-amino-5-chloro-2-(methoxymethyl)benzoic acid
CID 154204229
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
3-(methoxymethyl)-1-benzofuran-4-carboxylic acid
CID 117170513
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457
2-bromo-1-[2-(methoxymethyl)phenyl]-4-methylpentan-3-one
CID 62394663
3-(methoxymethyl)-1-benzothiophene-7-carboxylic acid
CID 117181648
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
2-hydroxy-3,4-bis(methoxymethyl)benzoic acid
CID 174584016
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229
3-ethyl-2-(methoxymethyl)benzoic acid
CID 177243799
2-methoxycarbonyl-5-(methoxymethyl)pyridine-3-carboxylic acid
CID 67683783

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid?
The IUPAC name of 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid (CID 174526749) is 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid.
What is the SMILES notation for 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid?
The canonical SMILES for 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid is COCc1cc(COC)c(C(=O)O)cc1CC(Br)Br.
What is the InChIKey of 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid?
The InChIKey is MVPFKOPYBHMSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O4/c1-18-6-9-3-10(7-19-2)11(13(16)17)4-8(9)5-12(14)15/h3-4,12H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid?
5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid has a molecular weight of 396.08 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dibromoethyl)-2,4-bis(methoxymethyl)benzoic acid is sourced from PubChem (CID 174526749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).