2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione

C18H12O3 — CID 948573

IUPAC2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione
SMILESO=C(/C=C/c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12O3/c19-15(11-10-12-6-2-1-3-7-12)16-17(20)13-8-4-5-9-14(13)18(16)21/h1-11,16H/b11-10+
InChIKeyYXFGAICZGGUTCL-ZHACJKMWSA-N
MW276.29 g/mol
LogP2.96
Rot. Bonds3

About 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione

2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione (PubChem CID 948573) has the molecular formula C18H12O3 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione
PubChem CID948573
Molecular FormulaC18H12O3
Molecular Weight276.29 g/mol
Exact Mass276.08
IUPAC Name2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione
SMILESO=C(/C=C/c1ccccc1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12O3/c19-15(11-10-12-6-2-1-3-7-12)16-17(20)13-8-4-5-9-14(13)18(16)21/h1-11,16H/b11-10+
InChIKeyYXFGAICZGGUTCL-ZHACJKMWSA-N
XLogP2.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.96
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione?
The IUPAC name of 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione (CID 948573) is 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione is O=C(/C=C/c1ccccc1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione?
The InChIKey is YXFGAICZGGUTCL-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H12O3/c19-15(11-10-12-6-2-1-3-7-12)16-17(20)13-8-4-5-9-14(13)18(16)21/h1-11,16H/b11-10+.
What are the key properties of 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione?
2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione has a molecular weight of 276.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enoyl]indene-1,3-dione is sourced from PubChem (CID 948573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).