2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione

C18H13BrO4 — CID 3054054

IUPAC2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione
SMILESCC(C(=O)c1ccc(Br)cc1)C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13BrO4/c1-10(15(20)11-6-8-12(19)9-7-11)18(23)16(21)13-4-2-3-5-14(13)17(18)22/h2-10,23H,1H3
InChIKeyRFCKUURZWQGCRD-UHFFFAOYSA-N
MW373.20 g/mol
LogP3.08
Rot. Bonds3

About 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione

2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione (PubChem CID 3054054) has the molecular formula C18H13BrO4 and a molecular weight of 373.20 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione
PubChem CID3054054
Molecular FormulaC18H13BrO4
Molecular Weight373.20 g/mol
Exact Mass372.00
IUPAC Name2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione
SMILESCC(C(=O)c1ccc(Br)cc1)C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13BrO4/c1-10(15(20)11-6-8-12(19)9-7-11)18(23)16(21)13-4-2-3-5-14(13)17(18)22/h2-10,23H,1H3
InChIKeyRFCKUURZWQGCRD-UHFFFAOYSA-N
XLogP3.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione (CID 3054054) is 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione is CC(C(=O)c1ccc(Br)cc1)C1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione?
The InChIKey is RFCKUURZWQGCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4/c1-10(15(20)11-6-8-12(19)9-7-11)18(23)16(21)13-4-2-3-5-14(13)17(18)22/h2-10,23H,1H3.
What are the key properties of 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione?
2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione has a molecular weight of 373.20 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-1-oxopropan-2-yl]-2-hydroxyindene-1,3-dione is sourced from PubChem (CID 3054054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).