3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one

C21H18O — CID 18368433

IUPAC3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one
SMILESC=CCC1(C2=Cc3ccccc3C2)C(=O)Cc2ccccc21
InChIInChI=1S/C21H18O/c1-2-11-21(18-12-15-7-3-4-8-16(15)13-18)19-10-6-5-9-17(19)14-20(21)22/h2-10,12H,1,11,13-14H2
InChIKeyXZSRLAWZGYVDCD-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.27
Rot. Bonds3

About 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one

3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one (PubChem CID 18368433) has the molecular formula C21H18O and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one.

Molecular Properties

Compound Name3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one
PubChem CID18368433
Molecular FormulaC21H18O
Molecular Weight286.37 g/mol
Exact Mass286.14
IUPAC Name3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one
SMILESC=CCC1(C2=Cc3ccccc3C2)C(=O)Cc2ccccc21
InChIInChI=1S/C21H18O/c1-2-11-21(18-12-15-7-3-4-8-16(15)13-18)19-10-6-5-9-17(19)14-20(21)22/h2-10,12H,1,11,13-14H2
InChIKeyXZSRLAWZGYVDCD-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one?
The IUPAC name of 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one (CID 18368433) is 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one.
What is the SMILES notation for 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one?
The canonical SMILES for 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one is C=CCC1(C2=Cc3ccccc3C2)C(=O)Cc2ccccc21.
What is the InChIKey of 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one?
The InChIKey is XZSRLAWZGYVDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O/c1-2-11-21(18-12-15-7-3-4-8-16(15)13-18)19-10-6-5-9-17(19)14-20(21)22/h2-10,12H,1,11,13-14H2.
What are the key properties of 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one?
3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one has a molecular weight of 286.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-inden-2-yl)-3-prop-2-enyl-1H-inden-2-one is sourced from PubChem (CID 18368433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).