4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one

C28H24O4 — CID 69135143

IUPAC4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
SMILESO=C(CC1c2ccccc2-c2ccccc21)C1=C(O)C(CCCc2ccccc2)OC1=O
InChIInChI=1S/C28H24O4/c29-24(17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23)26-27(30)25(32-28(26)31)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,23,25,30H,8,11,16-17H2
InChIKeyQCEQNYVRDVZHFV-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.52
Rot. Bonds7

About 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one

4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one (PubChem CID 69135143) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
PubChem CID69135143
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
SMILESO=C(CC1c2ccccc2-c2ccccc21)C1=C(O)C(CCCc2ccccc2)OC1=O
InChIInChI=1S/C28H24O4/c29-24(17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23)26-27(30)25(32-28(26)31)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,23,25,30H,8,11,16-17H2
InChIKeyQCEQNYVRDVZHFV-UHFFFAOYSA-N
XLogP5.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
The IUPAC name of 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one (CID 69135143) is 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one.
What is the SMILES notation for 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
The canonical SMILES for 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one is O=C(CC1c2ccccc2-c2ccccc21)C1=C(O)C(CCCc2ccccc2)OC1=O.
What is the InChIKey of 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
The InChIKey is QCEQNYVRDVZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c29-24(17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23)26-27(30)25(32-28(26)31)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,23,25,30H,8,11,16-17H2.
What are the key properties of 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one has a molecular weight of 424.50 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69135143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).