2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one

C16H14BrClO3 — CID 23252561

IUPAC2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one
SMILESCOC(c1ccccc1)C(Br)C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H14BrClO3/c1-21-16(10-5-3-2-4-6-10)14(17)15(20)12-9-11(18)7-8-13(12)19/h2-9,14,16,19H,1H3
InChIKeyURNWADDVLIGROP-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.38
Rot. Bonds5

About 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one

2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one (PubChem CID 23252561) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one
PubChem CID23252561
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one
SMILESCOC(c1ccccc1)C(Br)C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H14BrClO3/c1-21-16(10-5-3-2-4-6-10)14(17)15(20)12-9-11(18)7-8-13(12)19/h2-9,14,16,19H,1H3
InChIKeyURNWADDVLIGROP-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl 5-chloro-2-hydroxybenzoate
CID 931900
(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 164684967
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
CID 67784559
CID 67784559
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
2-bromo-1-(2,4-dichlorophenyl)-2-phenylethanone
CID 87217528
2-(5-chloro-2-hydroxybenzoyl)oxybenzoic acid
CID 54253001
2-bromo-1-(2-hydroxyphenyl)-2-methoxyethanone
CID 165349334
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
(2-chlorophenyl) 5-chloro-2-hydroxybenzoate
CID 71318938
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one?
The IUPAC name of 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one (CID 23252561) is 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one.
What is the SMILES notation for 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one?
The canonical SMILES for 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one is COC(c1ccccc1)C(Br)C(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one?
The InChIKey is URNWADDVLIGROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-21-16(10-5-3-2-4-6-10)14(17)15(20)12-9-11(18)7-8-13(12)19/h2-9,14,16,19H,1H3.
What are the key properties of 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one?
2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one has a molecular weight of 369.64 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-chloro-2-hydroxyphenyl)-3-methoxy-3-phenylpropan-1-one is sourced from PubChem (CID 23252561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).