5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid

C12H13BrO5 — CID 112620920

IUPAC5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid
SMILESCOC(=O)C(C)Oc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13BrO5/c1-6-4-8(13)5-9(11(14)15)10(6)18-7(2)12(16)17-3/h4-5,7H,1-3H3,(H,14,15)
InChIKeyJKOFXPGOEYYWBR-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.40
Rot. Bonds4

About 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid

5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid (PubChem CID 112620920) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid
PubChem CID112620920
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid
SMILESCOC(=O)C(C)Oc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13BrO5/c1-6-4-8(13)5-9(11(14)15)10(6)18-7(2)12(16)17-3/h4-5,7H,1-3H3,(H,14,15)
InChIKeyJKOFXPGOEYYWBR-UHFFFAOYSA-N
XLogP2.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79842569
(2S)-2-(4-bromo-2,6-dimethylphenoxy)propanamide
CID 40771290
methyl 2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200
methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 103338073
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
methyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)propanoate
CID 65472479
2-(2-amino-4-bromo-6-methylphenoxy)-N-methylpropanamide
CID 79842993
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
2,5-dibromo-3-methylbenzoic acid
CID 11850381

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid (CID 112620920) is 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid is COC(=O)C(C)Oc1c(C)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid?
The InChIKey is JKOFXPGOEYYWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-6-4-8(13)5-9(11(14)15)10(6)18-7(2)12(16)17-3/h4-5,7H,1-3H3,(H,14,15).
What are the key properties of 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid?
5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid has a molecular weight of 317.14 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methoxy-1-oxopropan-2-yl)oxy-3-methylbenzoic acid is sourced from PubChem (CID 112620920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).