7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one

C28H35NO4 — CID 14982996

IUPAC7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCC(O)CC3)ccc12
InChIInChI=1S/C28H35NO4/c30-23-14-17-29(18-15-23)16-8-3-1-2-4-9-19-32-24-12-13-25-26(31)21-27(33-28(25)20-24)22-10-6-5-7-11-22/h5-7,10-13,20-21,23,30H,1-4,8-9,14-19H2
InChIKeyVLRNLXJDYGVNIK-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.64
Rot. Bonds11

About 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one

7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one (PubChem CID 14982996) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one
PubChem CID14982996
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCC(O)CC3)ccc12
InChIInChI=1S/C28H35NO4/c30-23-14-17-29(18-15-23)16-8-3-1-2-4-9-19-32-24-12-13-25-26(31)21-27(33-28(25)20-24)22-10-6-5-7-11-22/h5-7,10-13,20-21,23,30H,1-4,8-9,14-19H2
InChIKeyVLRNLXJDYGVNIK-UHFFFAOYSA-N
XLogP5.64
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
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 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one?
The IUPAC name of 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one (CID 14982996) is 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one?
The canonical SMILES for 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCCN3CCC(O)CC3)ccc12.
What is the InChIKey of 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one?
The InChIKey is VLRNLXJDYGVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c30-23-14-17-29(18-15-23)16-8-3-1-2-4-9-19-32-24-12-13-25-26(31)21-27(33-28(25)20-24)22-10-6-5-7-11-22/h5-7,10-13,20-21,23,30H,1-4,8-9,14-19H2.
What are the key properties of 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one?
7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one has a molecular weight of 449.59 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(4-hydroxypiperidin-1-yl)octoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 14982996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).