1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione

C15H19BrO3 — CID 153296169

IUPAC1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione
SMILESCCC(=O)C(C(=O)c1ccc(Br)cc1OC)C(C)C
InChIInChI=1S/C15H19BrO3/c1-5-12(17)14(9(2)3)15(18)11-7-6-10(16)8-13(11)19-4/h6-9,14H,5H2,1-4H3
InChIKeyDBSBRSVSBIPSQX-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.89
Rot. Bonds6

About 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione

1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione (PubChem CID 153296169) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione
PubChem CID153296169
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione
SMILESCCC(=O)C(C(=O)c1ccc(Br)cc1OC)C(C)C
InChIInChI=1S/C15H19BrO3/c1-5-12(17)14(9(2)3)15(18)11-7-6-10(16)8-13(11)19-4/h6-9,14H,5H2,1-4H3
InChIKeyDBSBRSVSBIPSQX-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dibromo-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate
CID 106792938
4-bromo-2-methoxy-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906384
methyl 2-(4-bromo-2-methoxybenzoyl)-3-oxobutanoate
CID 66660219
(5-bromo-2-methoxyphenyl) propanoate
CID 174969176
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
4-bromo-2-methoxy-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 78987573
4-bromo-N-(2-ethoxypropyl)-2-methoxybenzamide
CID 115648993
4-bromo-2-methoxy-N-(2-methylpropoxy)benzamide
CID 115409622
2-(2-methoxybenzoyl)-3-methylbutanoic acid
CID 116922978
4-bromo-2-methoxy-N',N'-dimethylbenzohydrazide
CID 83015811
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione (CID 153296169) is 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione is CCC(=O)C(C(=O)c1ccc(Br)cc1OC)C(C)C.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione?
The InChIKey is DBSBRSVSBIPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-5-12(17)14(9(2)3)15(18)11-7-6-10(16)8-13(11)19-4/h6-9,14H,5H2,1-4H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione?
1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione has a molecular weight of 327.22 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-2-propan-2-ylpentane-1,3-dione is sourced from PubChem (CID 153296169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).