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

C26H28O4 — CID 5319870

IUPAC(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)/C(=C\c1cc3c(c(C)c1CCO)C(=O)CC3)C2
InChIInChI=1S/C26H28O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-12,27-28H,4-9,13H2,1-3H3/b20-12-
InChIKeyLOBSTWNCPNNOKH-NDENLUEZSA-N
MW404.51 g/mol
LogP3.63
Rot. Bonds5

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

(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one (PubChem CID 5319870) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one
PubChem CID5319870
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)/C(=C\c1cc3c(c(C)c1CCO)C(=O)CC3)C2
InChIInChI=1S/C26H28O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-12,27-28H,4-9,13H2,1-3H3/b20-12-
InChIKeyLOBSTWNCPNNOKH-NDENLUEZSA-N
XLogP3.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one?
The IUPAC name of (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one (CID 5319870) is (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one.
What is the SMILES notation for (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one?
The canonical SMILES for (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one is Cc1cc2c(c(C)c1CCO)C(=O)/C(=C\c1cc3c(c(C)c1CCO)C(=O)CC3)C2.
What is the InChIKey of (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one?
The InChIKey is LOBSTWNCPNNOKH-NDENLUEZSA-N. The full InChI is InChI=1S/C26H28O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-12,27-28H,4-9,13H2,1-3H3/b20-12-.
What are the key properties of (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one?
(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one has a molecular weight of 404.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one is sourced from PubChem (CID 5319870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).