1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene

C25H27BrO — CID 177034699

IUPAC1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene
SMILESC=CC(C)=O.Cc1ccc(-c2ccccc2C)cc1.Cc1ccc(Br)cc1
InChIInChI=1S/C14H14.C7H7Br.C4H6O/c1-11-7-9-13(10-8-11)14-6-4-3-5-12(14)2;1-6-2-4-7(8)5-3-6;1-3-4(2)5/h3-10H,1-2H3;2-5H,1H3;3H,1H2,2H3
InChIKeyCJABNEFJXKZQEG-UHFFFAOYSA-N
MW423.39 g/mol
LogP7.49
Rot. Bonds2

About 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene

1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene (PubChem CID 177034699) has the molecular formula C25H27BrO and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene
PubChem CID177034699
Molecular FormulaC25H27BrO
Molecular Weight423.39 g/mol
Exact Mass422.12
IUPAC Name1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene
SMILESC=CC(C)=O.Cc1ccc(-c2ccccc2C)cc1.Cc1ccc(Br)cc1
InChIInChI=1S/C14H14.C7H7Br.C4H6O/c1-11-7-9-13(10-8-11)14-6-4-3-5-12(14)2;1-6-2-4-7(8)5-3-6;1-3-4(2)5/h3-10H,1-2H3;2-5H,1H3;3H,1H2,2H3
InChIKeyCJABNEFJXKZQEG-UHFFFAOYSA-N
XLogP7.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene?
The IUPAC name of 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene (CID 177034699) is 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene.
What is the SMILES notation for 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene?
The canonical SMILES for 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene is C=CC(C)=O.Cc1ccc(-c2ccccc2C)cc1.Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene?
The InChIKey is CJABNEFJXKZQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C7H7Br.C4H6O/c1-11-7-9-13(10-8-11)14-6-4-3-5-12(14)2;1-6-2-4-7(8)5-3-6;1-3-4(2)5/h3-10H,1-2H3;2-5H,1H3;3H,1H2,2H3.
What are the key properties of 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene?
1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene has a molecular weight of 423.39 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;but-3-en-2-one;1-methyl-2-(4-methylphenyl)benzene is sourced from PubChem (CID 177034699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).