2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione

C19H16O2 — CID 175561918

IUPAC2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione
SMILESCc1ccc(C2Cc3cc4c(cc3C2=O)CCC4=O)cc1
InChIInChI=1S/C19H16O2/c1-11-2-4-12(5-3-11)16-10-14-9-15-13(6-7-18(15)20)8-17(14)19(16)21/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyVLAZORUXJQKTNG-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.65
Rot. Bonds1

About 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione

2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione (PubChem CID 175561918) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione
PubChem CID175561918
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione
SMILESCc1ccc(C2Cc3cc4c(cc3C2=O)CCC4=O)cc1
InChIInChI=1S/C19H16O2/c1-11-2-4-12(5-3-11)16-10-14-9-15-13(6-7-18(15)20)8-17(14)19(16)21/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyVLAZORUXJQKTNG-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione?
The IUPAC name of 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione (CID 175561918) is 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione.
What is the SMILES notation for 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione?
The canonical SMILES for 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione is Cc1ccc(C2Cc3cc4c(cc3C2=O)CCC4=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione?
The InChIKey is VLAZORUXJQKTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-11-2-4-12(5-3-11)16-10-14-9-15-13(6-7-18(15)20)8-17(14)19(16)21/h2-5,8-9,16H,6-7,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione?
2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione has a molecular weight of 276.34 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2,3,6,7-tetrahydro-s-indacene-1,5-dione is sourced from PubChem (CID 175561918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).