2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde

C14H9BrO2 — CID 39233469

IUPAC2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H9BrO2/c15-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(17)9-16/h1-9H
InChIKeySIBSTABSHBHXRQ-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.50
Rot. Bonds3

About 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde

2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde (PubChem CID 39233469) has the molecular formula C14H9BrO2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
PubChem CID39233469
Molecular FormulaC14H9BrO2
Molecular Weight289.13 g/mol
Exact Mass287.98
IUPAC Name2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H9BrO2/c15-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(17)9-16/h1-9H
InChIKeySIBSTABSHBHXRQ-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octakis(2-[4-(4-oxaldehydoylphenyl)phenyl]-2-oxoacetaldehyde);pentahydrate
CID 173440515
(2Z)-1-(4-bromophenyl)-2-hydroxyiminoethanone
CID 11356618
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
2-(4-aminophenyl)-2-oxoacetaldehyde;hydrate
CID 133059277
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
2-[4-(2-oxaldehydoyl-5-phenylphenyl)phenyl]-2-oxoacetaldehyde
CID 54529967
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
[[2-(4-bromophenyl)-2-oxoethylidene]hydrazinylidene]azanide
CID 170923395
2-[4-(4-methylphenoxy)phenyl]-2-oxoacetaldehyde
CID 153186343

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde (CID 39233469) is 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde is O=CC(=O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde?
The InChIKey is SIBSTABSHBHXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO2/c15-13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(17)9-16/h1-9H.
What are the key properties of 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde?
2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde has a molecular weight of 289.13 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 39233469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).