6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one

C25H28O4 — CID 5319871

IUPAC6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)C(Cc1cc3c(cc1CCO)C(=O)CC3)C2
InChIInChI=1S/C25H28O4/c1-14-9-19-12-20(25(29)24(19)15(2)21(14)6-8-27)11-18-10-17-3-4-23(28)22(17)13-16(18)5-7-26/h9-10,13,20,26-27H,3-8,11-12H2,1-2H3
InChIKeySVZNWKSSPDZCCD-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.10
Rot. Bonds6

About 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one

6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one (PubChem CID 5319871) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one
PubChem CID5319871
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)C(Cc1cc3c(cc1CCO)C(=O)CC3)C2
InChIInChI=1S/C25H28O4/c1-14-9-19-12-20(25(29)24(19)15(2)21(14)6-8-27)11-18-10-17-3-4-23(28)22(17)13-16(18)5-7-26/h9-10,13,20,26-27H,3-8,11-12H2,1-2H3
InChIKeySVZNWKSSPDZCCD-UHFFFAOYSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one?
The IUPAC name of 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one (CID 5319871) is 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one is Cc1cc2c(c(C)c1CCO)C(=O)C(Cc1cc3c(cc1CCO)C(=O)CC3)C2.
What is the InChIKey of 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one?
The InChIKey is SVZNWKSSPDZCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-14-9-19-12-20(25(29)24(19)15(2)21(14)6-8-27)11-18-10-17-3-4-23(28)22(17)13-16(18)5-7-26/h9-10,13,20,26-27H,3-8,11-12H2,1-2H3.
What are the key properties of 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one?
6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-oxo-2,3-dihydroinden-5-yl]methyl]-5,7-dimethyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 5319871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).