2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one

C26H31NO3 — CID 14982965

IUPAC2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIInChI=1S/C26H31NO3/c28-24-20-26(21-11-5-3-6-12-21)30-25-14-13-22(19-23(24)25)29-18-10-2-1-7-15-27-16-8-4-9-17-27/h3,5-6,11-14,19-20H,1-2,4,7-10,15-18H2
InChIKeyCQUBQMZYVNPVPN-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.89
Rot. Bonds9

About 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one

2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one (PubChem CID 14982965) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one.

Molecular Properties

Compound Name2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one
PubChem CID14982965
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIInChI=1S/C26H31NO3/c28-24-20-26(21-11-5-3-6-12-21)30-25-14-13-22(19-23(24)25)29-18-10-2-1-7-15-27-16-8-4-9-17-27/h3,5-6,11-14,19-20H,1-2,4,7-10,15-18H2
InChIKeyCQUBQMZYVNPVPN-UHFFFAOYSA-N
XLogP5.89
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
The IUPAC name of 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one (CID 14982965) is 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one.
What is the SMILES notation for 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
The canonical SMILES for 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one is O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCC3)cc12.
What is the InChIKey of 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
The InChIKey is CQUBQMZYVNPVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c28-24-20-26(21-11-5-3-6-12-21)30-25-14-13-22(19-23(24)25)29-18-10-2-1-7-15-27-16-8-4-9-17-27/h3,5-6,11-14,19-20H,1-2,4,7-10,15-18H2.
What are the key properties of 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one?
2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one has a molecular weight of 405.54 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one is sourced from PubChem (CID 14982965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).