2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid

C18H19BrO4 — CID 22258076

IUPAC2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid
SMILESCC(COCc1ccccc1Br)COc1ccccc1C(=O)O
InChIInChI=1S/C18H19BrO4/c1-13(10-22-12-14-6-2-4-8-16(14)19)11-23-17-9-5-3-7-15(17)18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)
InChIKeyRVMPJQQEIZYQMA-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.38
Rot. Bonds8

About 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid

2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid (PubChem CID 22258076) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid
PubChem CID22258076
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Name2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid
SMILESCC(COCc1ccccc1Br)COc1ccccc1C(=O)O
InChIInChI=1S/C18H19BrO4/c1-13(10-22-12-14-6-2-4-8-16(14)19)11-23-17-9-5-3-7-15(17)18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)
InChIKeyRVMPJQQEIZYQMA-UHFFFAOYSA-N
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 24699873
5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid
CID 82828344
2-[(4S)-4-methylhexoxy]benzoic acid
CID 67783867
1-(2-aminophenoxy)-3-[(2-bromophenyl)methoxy]propan-2-ol
CID 82804127
2-[(2-bromophenyl)methoxy]-N,N-diethylbenzamide
CID 112762956
[2-[(2-bromophenyl)methoxy]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 55333873
3-[(2-bromophenyl)methoxy]-2-methyl-N-propylpropan-1-amine
CID 103075011
2-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707038
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-[(2-bromophenyl)methoxy]-N-(1-methylpiperidin-4-yl)benzamide
CID 55857067
2-ethoxybenzoic acid;zinc
CID 172723273

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid?
The IUPAC name of 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid (CID 22258076) is 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid.
What is the SMILES notation for 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid?
The canonical SMILES for 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid is CC(COCc1ccccc1Br)COc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid?
The InChIKey is RVMPJQQEIZYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-13(10-22-12-14-6-2-4-8-16(14)19)11-23-17-9-5-3-7-15(17)18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21).
What are the key properties of 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid?
2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid has a molecular weight of 379.25 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenyl)methoxy]-2-methylpropoxy]benzoic acid is sourced from PubChem (CID 22258076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).