2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate

C23H22BrNO5 — CID 159153418

IUPAC2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1.COc1ccc(C(=O)Cc2cc(Br)ccn2)cc1
InChIInChI=1S/C14H12BrNO2.C9H10O3/c1-18-13-4-2-10(3-5-13)14(17)9-12-8-11(15)6-7-16-12;1-11-8-5-3-7(4-6-8)9(10)12-2/h2-8H,9H2,1H3;3-6H,1-2H3
InChIKeyKJPAJMVUBJQKSW-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.76
Rot. Bonds6

About 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate

2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate (PubChem CID 159153418) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate.

Molecular Properties

Compound Name2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate
PubChem CID159153418
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Name2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1.COc1ccc(C(=O)Cc2cc(Br)ccn2)cc1
InChIInChI=1S/C14H12BrNO2.C9H10O3/c1-18-13-4-2-10(3-5-13)14(17)9-12-8-11(15)6-7-16-12;1-11-8-5-3-7(4-6-8)9(10)12-2/h2-8H,9H2,1H3;3-6H,1-2H3
InChIKeyKJPAJMVUBJQKSW-UHFFFAOYSA-N
XLogP4.76
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
2-(5-bromo-3-pyridinyl)-1-(4-methoxyphenyl)ethanone
CID 112693818
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
2-(2-bromo-5-methoxyphenyl)-1-(4-bromophenyl)ethanone
CID 65327862
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
CID 104795982
2-(5-bromo-2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 142728271
methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
CID 50877245
1-(4-bromophenyl)-2-(2-fluoro-4-methoxyphenyl)ethanone
CID 159564102
methyl 4-[2-(3-bromophenyl)acetyl]oxybenzoate
CID 60619120
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate?
The IUPAC name of 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate (CID 159153418) is 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate.
What is the SMILES notation for 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate?
The canonical SMILES for 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate is COC(=O)c1ccc(OC)cc1.COc1ccc(C(=O)Cc2cc(Br)ccn2)cc1.
What is the InChIKey of 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate?
The InChIKey is KJPAJMVUBJQKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2.C9H10O3/c1-18-13-4-2-10(3-5-13)14(17)9-12-8-11(15)6-7-16-12;1-11-8-5-3-7(4-6-8)9(10)12-2/h2-8H,9H2,1H3;3-6H,1-2H3.
What are the key properties of 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate?
2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate has a molecular weight of 472.34 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-pyridinyl)-1-(4-methoxyphenyl)ethanone;methyl 4-methoxybenzoate is sourced from PubChem (CID 159153418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).