7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one

C25H29NO4 — CID 14982993

IUPAC7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCC(O)CC3)ccc12
InChIInChI=1S/C25H29NO4/c27-20-11-14-26(15-12-20)13-5-2-6-16-29-21-9-10-22-23(28)18-24(30-25(22)17-21)19-7-3-1-4-8-19/h1,3-4,7-10,17-18,20,27H,2,5-6,11-16H2
InChIKeyMERGDWKYNIQHBP-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.47
Rot. Bonds8

About 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one

7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one (PubChem CID 14982993) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one
PubChem CID14982993
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCC(O)CC3)ccc12
InChIInChI=1S/C25H29NO4/c27-20-11-14-26(15-12-20)13-5-2-6-16-29-21-9-10-22-23(28)18-24(30-25(22)17-21)19-7-3-1-4-8-19/h1,3-4,7-10,17-18,20,27H,2,5-6,11-16H2
InChIKeyMERGDWKYNIQHBP-UHFFFAOYSA-N
XLogP4.47
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.47
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-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
The IUPAC name of 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one (CID 14982993) is 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
The canonical SMILES for 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCC(O)CC3)ccc12.
What is the InChIKey of 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
The InChIKey is MERGDWKYNIQHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c27-20-11-14-26(15-12-20)13-5-2-6-16-29-21-9-10-22-23(28)18-24(30-25(22)17-21)19-7-3-1-4-8-19/h1,3-4,7-10,17-18,20,27H,2,5-6,11-16H2.
What are the key properties of 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one?
7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one has a molecular weight of 407.51 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-hydroxypiperidin-1-yl)pentoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 14982993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).