6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one

C25H32O2 — CID 71230812

IUPAC6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1ccc(C(C)(C)C)cc1)CC(C)C2=O
InChIInChI=1S/C25H32O2/c1-15-13-18-19(22(15)26)14-20(25(5,6)7)23(27-8)21(18)16-9-11-17(12-10-16)24(2,3)4/h9-12,14-15H,13H2,1-8H3
InChIKeyLSBODPDSLQKRBF-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.33
Rot. Bonds2

About 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one

6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one (PubChem CID 71230812) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one
PubChem CID71230812
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one
SMILESCOc1c(C(C)(C)C)cc2c(c1-c1ccc(C(C)(C)C)cc1)CC(C)C2=O
InChIInChI=1S/C25H32O2/c1-15-13-18-19(22(15)26)14-20(25(5,6)7)23(27-8)21(18)16-9-11-17(12-10-16)24(2,3)4/h9-12,14-15H,13H2,1-8H3
InChIKeyLSBODPDSLQKRBF-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one (CID 71230812) is 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one is COc1c(C(C)(C)C)cc2c(c1-c1ccc(C(C)(C)C)cc1)CC(C)C2=O.
What is the InChIKey of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one?
The InChIKey is LSBODPDSLQKRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-15-13-18-19(22(15)26)14-20(25(5,6)7)23(27-8)21(18)16-9-11-17(12-10-16)24(2,3)4/h9-12,14-15H,13H2,1-8H3.
What are the key properties of 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one?
6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one has a molecular weight of 364.53 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-tert-butylphenyl)-5-methoxy-2-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 71230812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).