(2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one

C25H29NO4 — CID 118717267

IUPAC(2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one
SMILESCOc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIInChI=1S/C25H29NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,14,16-17H,3-5,10-13,15H2,1-2H3/b20-14+
InChIKeyYNEYELCHZOTOGS-XSFVSMFZSA-N
MW407.51 g/mol
LogP4.39
Rot. Bonds7

About (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one

(2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one (PubChem CID 118717267) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one
PubChem CID118717267
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one
SMILESCOc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1
InChIInChI=1S/C25H29NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,14,16-17H,3-5,10-13,15H2,1-2H3/b20-14+
InChIKeyYNEYELCHZOTOGS-XSFVSMFZSA-N
XLogP4.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one?
The IUPAC name of (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one (CID 118717267) is (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one.
What is the SMILES notation for (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one?
The canonical SMILES for (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one is COc1ccc(/C=C2\Cc3cc(OC)c(OCCN4CCCCC4)cc3C2=O)cc1.
What is the InChIKey of (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one?
The InChIKey is YNEYELCHZOTOGS-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H29NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,14,16-17H,3-5,10-13,15H2,1-2H3/b20-14+.
What are the key properties of (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one?
(2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one has a molecular weight of 407.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methoxy-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-3H-inden-1-one is sourced from PubChem (CID 118717267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).