2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one

C13H16BrClO2 — CID 107623239

IUPAC2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
SMILESCOc1cc(CC(Br)C(=O)C(C)C)ccc1Cl
InChIInChI=1S/C13H16BrClO2/c1-8(2)13(16)10(14)6-9-4-5-11(15)12(7-9)17-3/h4-5,7-8,10H,6H2,1-3H3
InChIKeyDMADRJVLCKEBFD-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.88
Rot. Bonds5

About 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one

2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one (PubChem CID 107623239) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
PubChem CID107623239
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
SMILESCOc1cc(CC(Br)C(=O)C(C)C)ccc1Cl
InChIInChI=1S/C13H16BrClO2/c1-8(2)13(16)10(14)6-9-4-5-11(15)12(7-9)17-3/h4-5,7-8,10H,6H2,1-3H3
InChIKeyDMADRJVLCKEBFD-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
CID 69418402
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
2-bromo-1-(3-fluoro-4-methylphenyl)-4-methylpentan-3-one
CID 62394983
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one (CID 107623239) is 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one is COc1cc(CC(Br)C(=O)C(C)C)ccc1Cl.
What is the InChIKey of 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one?
The InChIKey is DMADRJVLCKEBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-8(2)13(16)10(14)6-9-4-5-11(15)12(7-9)17-3/h4-5,7-8,10H,6H2,1-3H3.
What are the key properties of 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one?
2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one has a molecular weight of 319.63 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one is sourced from PubChem (CID 107623239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).