1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid

C24H23BrO3 — CID 159283163

IUPAC1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid
SMILESCc1cccc(-c2ccc(C(=O)CCC(=O)O)cc2)c1.Cc1cccc(Br)c1
InChIInChI=1S/C17H16O3.C7H7Br/c1-12-3-2-4-15(11-12)13-5-7-14(8-6-13)16(18)9-10-17(19)20;1-6-3-2-4-7(8)5-6/h2-8,11H,9-10H2,1H3,(H,19,20);2-5H,1H3
InChIKeyKZEFTTKMEHKVIL-UHFFFAOYSA-N
MW439.35 g/mol
LogP6.47
Rot. Bonds5

About 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid

1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid (PubChem CID 159283163) has the molecular formula C24H23BrO3 and a molecular weight of 439.35 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid
PubChem CID159283163
Molecular FormulaC24H23BrO3
Molecular Weight439.35 g/mol
Exact Mass438.08
IUPAC Name1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid
SMILESCc1cccc(-c2ccc(C(=O)CCC(=O)O)cc2)c1.Cc1cccc(Br)c1
InChIInChI=1S/C17H16O3.C7H7Br/c1-12-3-2-4-15(11-12)13-5-7-14(8-6-13)16(18)9-10-17(19)20;1-6-3-2-4-7(8)5-6/h2-8,11H,9-10H2,1H3,(H,19,20);2-5H,1H3
InChIKeyKZEFTTKMEHKVIL-UHFFFAOYSA-N
XLogP6.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid (CID 159283163) is 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid is Cc1cccc(-c2ccc(C(=O)CCC(=O)O)cc2)c1.Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid?
The InChIKey is KZEFTTKMEHKVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3.C7H7Br/c1-12-3-2-4-15(11-12)13-5-7-14(8-6-13)16(18)9-10-17(19)20;1-6-3-2-4-7(8)5-6/h2-8,11H,9-10H2,1H3,(H,19,20);2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid?
1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid has a molecular weight of 439.35 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 159283163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).