1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine

C25H28BrNO — CID 177034756

IUPAC1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine
SMILESC=CC(C)=O.Cc1cc(C)c(Br)cc1C.Cc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C12H11N.C9H11Br.C4H6O/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-6-4-8(3)9(10)5-7(6)2;1-3-4(2)5/h2-9H,1H3;4-5H,1-3H3;3H,1H2,2H3
InChIKeyDAVPTHFHSPPYJH-UHFFFAOYSA-N
MW438.41 g/mol
LogP7.19
Rot. Bonds2

About 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine

1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine (PubChem CID 177034756) has the molecular formula C25H28BrNO and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine.

Molecular Properties

Compound Name1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine
PubChem CID177034756
Molecular FormulaC25H28BrNO
Molecular Weight438.41 g/mol
Exact Mass437.14
IUPAC Name1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine
SMILESC=CC(C)=O.Cc1cc(C)c(Br)cc1C.Cc1ccc(-c2ccccc2)cn1
InChIInChI=1S/C12H11N.C9H11Br.C4H6O/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-6-4-8(3)9(10)5-7(6)2;1-3-4(2)5/h2-9H,1H3;4-5H,1-3H3;3H,1H2,2H3
InChIKeyDAVPTHFHSPPYJH-UHFFFAOYSA-N
XLogP7.19
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine?
The IUPAC name of 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine (CID 177034756) is 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine.
What is the SMILES notation for 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine?
The canonical SMILES for 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine is C=CC(C)=O.Cc1cc(C)c(Br)cc1C.Cc1ccc(-c2ccccc2)cn1.
What is the InChIKey of 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine?
The InChIKey is DAVPTHFHSPPYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C9H11Br.C4H6O/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11;1-6-4-8(3)9(10)5-7(6)2;1-3-4(2)5/h2-9H,1H3;4-5H,1-3H3;3H,1H2,2H3.
What are the key properties of 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine?
1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine has a molecular weight of 438.41 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4,5-trimethylbenzene;but-3-en-2-one;2-methyl-5-phenylpyridine is sourced from PubChem (CID 177034756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).