(Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

C38H45NO7 — CID 101023121

About (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one

(Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 101023121) has the molecular formula C38H45NO7 and a molecular weight of 627.78 g/mol. Its IUPAC name is (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 101023121
• Molecular Formula: C38H45NO7
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.32
• IUPAC Name: (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
• SMILES: O=C(/C(=C\c1ccc(OCCN2CCCCC2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1O
• InChI: InChI=1S/C38H45NO7/c40-35-27-32(46-37-9-3-7-24-44-37)18-19-33(35)38(41)34(29-12-16-31(17-13-29)45-36-8-2-6-23-43-36)26-28-10-14-30(15-11-28)42-25-22-39-20-4-1-5-21-39/h10-19,26-27,36-37,40H,1-9,20-25H2/b34-26-
• InChIKey: KBPVXLOKFCLMQI-CLIDGEQKSA-N
• XLogP: 7.49
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 101023121) is (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is O=C(/C(=C\c1ccc(OCCN2CCCCC2)cc1)c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1O.

What is the InChIKey of (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

The InChIKey is KBPVXLOKFCLMQI-CLIDGEQKSA-N. The full InChI is InChI=1S/C38H45NO7/c40-35-27-32(46-37-9-3-7-24-44-37)18-19-33(35)38(41)34(29-12-16-31(17-13-29)45-36-8-2-6-23-43-36)26-28-10-14-30(15-11-28)42-25-22-39-20-4-1-5-21-39/h10-19,26-27,36-37,40H,1-9,20-25H2/b34-26-.

What are the key properties of (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one?

(Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 627.78 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[2-hydroxy-4-(oxan-2-yloxy)phenyl]-2-[4-(oxan-2-yloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 101023121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).