1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione

C19H20O3 — CID 131731368

IUPAC1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
SMILESCCC12CCC(C=C1c1ccccc1)C2.O=C1C=CC(=O)O1
InChIInChI=1S/C15H18.C4H2O3/c1-2-15-9-8-12(11-15)10-14(15)13-6-4-3-5-7-13;5-3-1-2-4(6)7-3/h3-7,10,12H,2,8-9,11H2,1H3;1-2H
InChIKeyNRWHOVQOJZXCLA-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.91
Rot. Bonds2

About 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione

1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione (PubChem CID 131731368) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione.

Molecular Properties

Compound Name1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
PubChem CID131731368
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
SMILESCCC12CCC(C=C1c1ccccc1)C2.O=C1C=CC(=O)O1
InChIInChI=1S/C15H18.C4H2O3/c1-2-15-9-8-12(11-15)10-14(15)13-6-4-3-5-7-13;5-3-1-2-4(6)7-3/h3-7,10,12H,2,8-9,11H2,1H3;1-2H
InChIKeyNRWHOVQOJZXCLA-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
The IUPAC name of 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione (CID 131731368) is 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione.
What is the SMILES notation for 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
The canonical SMILES for 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione is CCC12CCC(C=C1c1ccccc1)C2.O=C1C=CC(=O)O1.
What is the InChIKey of 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
The InChIKey is NRWHOVQOJZXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18.C4H2O3/c1-2-15-9-8-12(11-15)10-14(15)13-6-4-3-5-7-13;5-3-1-2-4(6)7-3/h3-7,10,12H,2,8-9,11H2,1H3;1-2H.
What are the key properties of 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione has a molecular weight of 296.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione is sourced from PubChem (CID 131731368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).