5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid

C14H17BrO4 — CID 62931067

IUPAC5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CC(C)(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C14H17BrO4/c1-14(2,8-13(17)18)7-12(16)10-5-4-9(19-3)6-11(10)15/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyBWLFIULEWUHINY-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.53
Rot. Bonds6

About 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid

5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62931067) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62931067
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1ccc(C(=O)CC(C)(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C14H17BrO4/c1-14(2,8-13(17)18)7-12(16)10-5-4-9(19-3)6-11(10)15/h4-6H,7-8H2,1-3H3,(H,17,18)
InChIKeyBWLFIULEWUHINY-UHFFFAOYSA-N
XLogP3.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluoro-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 55157298
2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
CID 22121484
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
3-bromo-4-(2-bromo-4-methoxyphenyl)-4-oxobutanoic acid
CID 79786478
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
5-(4-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 3345535
1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103555951
3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 103397131
2-[1-(2-bromo-4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 154836645
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid (CID 62931067) is 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid is COc1ccc(C(=O)CC(C)(C)CC(=O)O)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is BWLFIULEWUHINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-14(2,8-13(17)18)7-12(16)10-5-4-9(19-3)6-11(10)15/h4-6H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid?
5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62931067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).