(2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

C26H34N2O3 — CID 70681889

IUPAC(2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCCN(CC)CCCCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O
InChIInChI=1S/C26H34N2O3/c1-4-28(5-2)14-8-6-7-9-15-31-25-19-23-21(18-24(25)30-3)17-22(26(23)29)16-20-10-12-27-13-11-20/h10-13,16,18-19H,4-9,14-15,17H2,1-3H3/b22-16-
InChIKeyROIHRCZLZCQLOF-JWGURIENSA-N
MW422.57 g/mol
LogP5.19
Rot. Bonds12

About (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

(2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (PubChem CID 70681889) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
PubChem CID70681889
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCCN(CC)CCCCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O
InChIInChI=1S/C26H34N2O3/c1-4-28(5-2)14-8-6-7-9-15-31-25-19-23-21(18-24(25)30-3)17-22(26(23)29)16-20-10-12-27-13-11-20/h10-13,16,18-19H,4-9,14-15,17H2,1-3H3/b22-16-
InChIKeyROIHRCZLZCQLOF-JWGURIENSA-N
XLogP5.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (CID 70681889) is (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is CCN(CC)CCCCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O.
What is the InChIKey of (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The InChIKey is ROIHRCZLZCQLOF-JWGURIENSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-4-28(5-2)14-8-6-7-9-15-31-25-19-23-21(18-24(25)30-3)17-22(26(23)29)16-20-10-12-27-13-11-20/h10-13,16,18-19H,4-9,14-15,17H2,1-3H3/b22-16-.
What are the key properties of (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
(2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one has a molecular weight of 422.57 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[6-(diethylamino)hexoxy]-5-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 70681889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).