5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one

C38H45NO8 — CID 59927534

About 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one

5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 59927534) has the molecular formula C38H45NO8 and a molecular weight of 643.78 g/mol. Its IUPAC name is 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one
• PubChem CID: 59927534
• Molecular Formula: C38H45NO8
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.31
• IUPAC Name: 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one
• SMILES: O=C1c2c(O)cc(OC3CCCCO3)cc2OC(c2ccc(OCCN3CCCCC3)cc2)C1c1ccc(OC2CCCCO2)cc1
• InChI: InChI=1S/C38H45NO8/c40-31-24-30(46-34-9-3-7-22-44-34)25-32-36(31)37(41)35(26-10-16-29(17-11-26)45-33-8-2-6-21-43-33)38(47-32)27-12-14-28(15-13-27)42-23-20-39-18-4-1-5-19-39/h10-17,24-25,33-35,38,40H,1-9,18-23H2
• InChIKey: MYVRHFUHNRUVEY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?

The IUPAC name of 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one (CID 59927534) is 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?

The canonical SMILES for 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(OC3CCCCO3)cc2OC(c2ccc(OCCN3CCCCC3)cc2)C1c1ccc(OC2CCCCO2)cc1.

What is the InChIKey of 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?

The InChIKey is MYVRHFUHNRUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO8/c40-31-24-30(46-34-9-3-7-22-44-34)25-32-36(31)37(41)35(26-10-16-29(17-11-26)45-33-8-2-6-21-43-33)38(47-32)27-12-14-28(15-13-27)42-23-20-39-18-4-1-5-19-39/h10-17,24-25,33-35,38,40H,1-9,18-23H2.

What are the key properties of 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?

5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 643.78 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 59927534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).