5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one

C26H33NO4 — CID 25030302

IUPAC5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCCN3CCCCC3)cc1)C2
InChIInChI=1S/C26H33NO4/c1-29-23-16-20-17-25(26(28)22(20)18-24(23)30-2)31-21-11-9-19(10-12-21)8-4-7-15-27-13-5-3-6-14-27/h9-12,16,18,25H,3-8,13-15,17H2,1-2H3
InChIKeyJYSXWRFECPVCDS-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.70
Rot. Bonds9

About 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one

5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one (PubChem CID 25030302) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one
PubChem CID25030302
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCCN3CCCCC3)cc1)C2
InChIInChI=1S/C26H33NO4/c1-29-23-16-20-17-25(26(28)22(20)18-24(23)30-2)31-21-11-9-19(10-12-21)8-4-7-15-27-13-5-3-6-14-27/h9-12,16,18,25H,3-8,13-15,17H2,1-2H3
InChIKeyJYSXWRFECPVCDS-UHFFFAOYSA-N
XLogP4.70
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one (CID 25030302) is 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(Oc1ccc(CCCCN3CCCCC3)cc1)C2.
What is the InChIKey of 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one?
The InChIKey is JYSXWRFECPVCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-29-23-16-20-17-25(26(28)22(20)18-24(23)30-2)31-21-11-9-19(10-12-21)8-4-7-15-27-13-5-3-6-14-27/h9-12,16,18,25H,3-8,13-15,17H2,1-2H3.
What are the key properties of 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one has a molecular weight of 423.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[4-(4-piperidin-1-ylbutyl)phenoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 25030302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).