2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione

C32H25NO6 — CID 171979569

IUPAC2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione
SMILESCCOc1ccc(C2(C(CC(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C32H25NO6/c1-2-39-25-18-14-23(15-19-25)32(30(35)26-10-6-7-11-27(26)31(32)36)28(20-29(34)22-8-4-3-5-9-22)21-12-16-24(17-13-21)33(37)38/h3-19,28H,2,20H2,1H3
InChIKeyLMLUVFHDSIQRHP-UHFFFAOYSA-N
MW519.55 g/mol
LogP6.37
Rot. Bonds9

About 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione

2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione (PubChem CID 171979569) has the molecular formula C32H25NO6 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione
PubChem CID171979569
Molecular FormulaC32H25NO6
Molecular Weight519.55 g/mol
Exact Mass519.17
IUPAC Name2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione
SMILESCCOc1ccc(C2(C(CC(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C32H25NO6/c1-2-39-25-18-14-23(15-19-25)32(30(35)26-10-6-7-11-27(26)31(32)36)28(20-29(34)22-8-4-3-5-9-22)21-12-16-24(17-13-21)33(37)38/h3-19,28H,2,20H2,1H3
InChIKeyLMLUVFHDSIQRHP-UHFFFAOYSA-N
XLogP6.37
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione (CID 171979569) is 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione is CCOc1ccc(C2(C(CC(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione?
The InChIKey is LMLUVFHDSIQRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO6/c1-2-39-25-18-14-23(15-19-25)32(30(35)26-10-6-7-11-27(26)31(32)36)28(20-29(34)22-8-4-3-5-9-22)21-12-16-24(17-13-21)33(37)38/h3-19,28H,2,20H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione?
2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione has a molecular weight of 519.55 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione is sourced from PubChem (CID 171979569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).