5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

C16H14O3 — CID 151128115

IUPAC5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(C=Cc3ccccc3)C=CC12
InChIInChI=1S/C16H14O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-9,12-14H,10H2
InChIKeyMTPZVBLFNJWEFL-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.59
Rot. Bonds2

About 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione

5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 151128115) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID151128115
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC(C=Cc3ccccc3)C=CC12
InChIInChI=1S/C16H14O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-9,12-14H,10H2
InChIKeyMTPZVBLFNJWEFL-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-4-methanimidoyl-6-[(Z)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 162435861
3-hydroxy-4-(2-phenylethenyl)oxolane-2,5-dione
CID 137333511
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
[(E)-2-cyclopent-2-en-1-ylethenyl]benzene
CID 14358727
(4R)-4-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyran
CID 85470685
(4R)-4-(2-phenylethenyl)-1,3-oxazolidin-2-one
CID 69253686
3-[(Z)-2-phenylethenyl]-3H-1-benzofuran-2-one
CID 164896790
(3aS,5S,6aS)-5-[(E)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[3,2-b]furan
CID 102575630
(4S,6R)-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 10465961
5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione
CID 85435336
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
3-[(E)-2-phenylethenyl]oxetane
CID 132578776

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione (CID 151128115) is 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC(C=Cc3ccccc3)C=CC12.
What is the InChIKey of 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is MTPZVBLFNJWEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-9,12-14H,10H2.
What are the key properties of 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione?
5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 254.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 151128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).