3-(1-phenylicos-1-en-2-yl)furan-2,5-dione

C30H44O3 — CID 175787313

IUPAC3-(1-phenylicos-1-en-2-yl)furan-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC(=Cc1ccccc1)C1=CC(=O)OC1=O
InChIInChI=1S/C30H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-26-21-18-17-19-22-26)28-25-29(31)33-30(28)32/h17-19,21-22,24-25H,2-16,20,23H2,1H3
InChIKeyXOQKNDGJBUHHIA-UHFFFAOYSA-N
MW452.68 g/mol
LogP8.73
Rot. Bonds19

About 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione

3-(1-phenylicos-1-en-2-yl)furan-2,5-dione (PubChem CID 175787313) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione.

Molecular Properties

Compound Name3-(1-phenylicos-1-en-2-yl)furan-2,5-dione
PubChem CID175787313
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name3-(1-phenylicos-1-en-2-yl)furan-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCC(=Cc1ccccc1)C1=CC(=O)OC1=O
InChIInChI=1S/C30H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-26-21-18-17-19-22-26)28-25-29(31)33-30(28)32/h17-19,21-22,24-25H,2-16,20,23H2,1H3
InChIKeyXOQKNDGJBUHHIA-UHFFFAOYSA-N
XLogP8.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[(Z)-1-phenylhept-1-en-2-yl]benzoate
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potassium (2E)-2-benzylideneoctan-1-one
CID 162387129
[(E)-2-fluorohept-1-enyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione?
The IUPAC name of 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione (CID 175787313) is 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione.
What is the SMILES notation for 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione?
The canonical SMILES for 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione is CCCCCCCCCCCCCCCCCCC(=Cc1ccccc1)C1=CC(=O)OC1=O.
What is the InChIKey of 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione?
The InChIKey is XOQKNDGJBUHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(24-26-21-18-17-19-22-26)28-25-29(31)33-30(28)32/h17-19,21-22,24-25H,2-16,20,23H2,1H3.
What are the key properties of 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione?
3-(1-phenylicos-1-en-2-yl)furan-2,5-dione has a molecular weight of 452.68 g/mol, XLogP of 8.73, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylicos-1-en-2-yl)furan-2,5-dione is sourced from PubChem (CID 175787313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).