5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione

C17H16O3 — CID 85435336

IUPAC5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione
SMILESO=C1C(=O)C2CCC(C=Cc3ccccc3)CC2C1=O
InChIInChI=1S/C17H16O3/c18-15-13-9-8-12(10-14(13)16(19)17(15)20)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2
InChIKeyBVBIPDTWTDDKKW-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.45
Rot. Bonds2

About 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione

5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione (PubChem CID 85435336) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione.

Molecular Properties

Compound Name5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione
PubChem CID85435336
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione
SMILESO=C1C(=O)C2CCC(C=Cc3ccccc3)CC2C1=O
InChIInChI=1S/C17H16O3/c18-15-13-9-8-12(10-14(13)16(19)17(15)20)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2
InChIKeyBVBIPDTWTDDKKW-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-phenylethenyl)pyrrolidin-2-one
CID 154016573
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
2-[(E)-2-phenylethenyl]cyclobutan-1-one
CID 131241395
(3S)-3-methyl-5-[(Z)-2-phenylethenyl]azepane
CID 142892623
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
1-ethenyl-3-(2-phenylethenyl)pyrrolidin-2-one
CID 66766755
(4R)-4-(2-phenylethenyl)-1,3-oxazolidin-2-one
CID 69253686
2-[(E)-2-phenylethenyl]cyclopropan-1-amine;hydrochloride
CID 122640919
1-hydroxy-2-(2-phenylethenyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 70581540
5-(2-phenylethenyl)-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 151128115
(1S,3S)-2-[(E)-2-phenylethenyl]-1,3-dithiolane 1,3-dioxide
CID 10421779

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione?
The IUPAC name of 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione (CID 85435336) is 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione.
What is the SMILES notation for 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione?
The canonical SMILES for 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione is O=C1C(=O)C2CCC(C=Cc3ccccc3)CC2C1=O.
What is the InChIKey of 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione?
The InChIKey is BVBIPDTWTDDKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c18-15-13-9-8-12(10-14(13)16(19)17(15)20)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2.
What are the key properties of 5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione?
5-(2-phenylethenyl)-3a,4,5,6,7,7a-hexahydroindene-1,2,3-trione has a molecular weight of 268.31 g/mol, XLogP of 2.45, 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,4,5,6,7,7a-hexahydroindene-1,2,3-trione is sourced from PubChem (CID 85435336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).