3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene

C21H24 — CID 102158163

IUPAC3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene
SMILESCCCCC1=C(c2ccc(C)cc2)Cc2cccc(C)c21
InChIInChI=1S/C21H24/c1-4-5-9-19-20(17-12-10-15(2)11-13-17)14-18-8-6-7-16(3)21(18)19/h6-8,10-13H,4-5,9,14H2,1-3H3
InChIKeyXGSFQELCDPPULD-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.96
Rot. Bonds4

About 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene

3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene (PubChem CID 102158163) has the molecular formula C21H24 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene.

Molecular Properties

Compound Name3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene
PubChem CID102158163
Molecular FormulaC21H24
Molecular Weight276.42 g/mol
Exact Mass276.19
IUPAC Name3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene
SMILESCCCCC1=C(c2ccc(C)cc2)Cc2cccc(C)c21
InChIInChI=1S/C21H24/c1-4-5-9-19-20(17-12-10-15(2)11-13-17)14-18-8-6-7-16(3)21(18)19/h6-8,10-13H,4-5,9,14H2,1-3H3
InChIKeyXGSFQELCDPPULD-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene?
The IUPAC name of 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene (CID 102158163) is 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene.
What is the SMILES notation for 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene?
The canonical SMILES for 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene is CCCCC1=C(c2ccc(C)cc2)Cc2cccc(C)c21.
What is the InChIKey of 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene?
The InChIKey is XGSFQELCDPPULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24/c1-4-5-9-19-20(17-12-10-15(2)11-13-17)14-18-8-6-7-16(3)21(18)19/h6-8,10-13H,4-5,9,14H2,1-3H3.
What are the key properties of 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene?
3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene has a molecular weight of 276.42 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-2-(4-methylphenyl)-1H-indene is sourced from PubChem (CID 102158163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).