2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione

C26H20Br2O3 — CID 4626019

IUPAC2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione
SMILESCCc1ccc(C(=O)C(Br)C(c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H20Br2O3/c1-2-16-12-14-18(15-13-16)23(29)22(27)21(17-8-4-3-5-9-17)26(28)24(30)19-10-6-7-11-20(19)25(26)31/h3-15,21-22H,2H2,1H3
InChIKeyQSEZLRZNZFDQBO-UHFFFAOYSA-N
MW540.25 g/mol
LogP6.19
Rot. Bonds6

About 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione

2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione (PubChem CID 4626019) has the molecular formula C26H20Br2O3 and a molecular weight of 540.25 g/mol. Its IUPAC name is 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione.

Molecular Properties

Compound Name2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione
PubChem CID4626019
Molecular FormulaC26H20Br2O3
Molecular Weight540.25 g/mol
Exact Mass537.98
IUPAC Name2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione
SMILESCCc1ccc(C(=O)C(Br)C(c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H20Br2O3/c1-2-16-12-14-18(15-13-16)23(29)22(27)21(17-8-4-3-5-9-17)26(28)24(30)19-10-6-7-11-20(19)25(26)31/h3-15,21-22H,2H2,1H3
InChIKeyQSEZLRZNZFDQBO-UHFFFAOYSA-N
XLogP6.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.25
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione with MolForge

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Related Compounds

1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
2-bromo-2-[(1R)-3-oxo-1-phenylbutyl]indene-1,3-dione
CID 30619127
1,2-diphenylpropan-1-one;ethane;1-ethyl-4-methylbenzene;dihydrate
CID 144999530
2-methyl-2-[3-oxo-1-phenyl-3-(4-propylphenyl)propyl]indene-1,3-dione
CID 3807102
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
butane-2,3-dione;ethylbenzene
CID 174875574
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945042
(4-ethylphenyl) 2,2-diphenylacetate
CID 1226572
2-(1,3-dioxo-2-phenylinden-2-yl)-N-(4-ethylphenyl)acetamide
CID 131888708
2,2-dibromo-1-[4-(2-phenylethyl)phenyl]ethanone
CID 3008754
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione?
The IUPAC name of 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione (CID 4626019) is 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione.
What is the SMILES notation for 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione?
The canonical SMILES for 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione is CCc1ccc(C(=O)C(Br)C(c2ccccc2)C2(Br)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione?
The InChIKey is QSEZLRZNZFDQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2O3/c1-2-16-12-14-18(15-13-16)23(29)22(27)21(17-8-4-3-5-9-17)26(28)24(30)19-10-6-7-11-20(19)25(26)31/h3-15,21-22H,2H2,1H3.
What are the key properties of 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione?
2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione has a molecular weight of 540.25 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[2-bromo-3-(4-ethylphenyl)-3-oxo-1-phenylpropyl]indene-1,3-dione is sourced from PubChem (CID 4626019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).