2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid

C18H15BrO5 — CID 45381624

IUPAC2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
SMILESO=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)
InChIKeyWOYLMRVRCXRNSN-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.59
Rot. Bonds7

About 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid

2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid (PubChem CID 45381624) has the molecular formula C18H15BrO5 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
PubChem CID45381624
Molecular FormulaC18H15BrO5
Molecular Weight391.22 g/mol
Exact Mass390.01
IUPAC Name2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
SMILESO=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)
InChIKeyWOYLMRVRCXRNSN-UHFFFAOYSA-N
XLogP3.59
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid (CID 45381624) is 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid is O=C(CC(c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
The InChIKey is WOYLMRVRCXRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24).
What are the key properties of 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid?
2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid has a molecular weight of 391.22 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-3-oxo-1-phenylpropyl]propanedioic acid is sourced from PubChem (CID 45381624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).