3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one

C41H64O7 — CID 70018943

About 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one

3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 70018943) has the molecular formula C41H64O7 and a molecular weight of 668.96 g/mol. Its IUPAC name is 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
• PubChem CID: 70018943
• Molecular Formula: C41H64O7
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.47
• IUPAC Name: 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one
• SMILES: CCCC(C)Oc1cc(C=CC(=O)c2c(OC(C)CCC)ccc(OC(C)CCC)c2OC(C)CCC)c(OC(C)CCC)c(OC)c1
• InChI: InChI=1S/C41H64O7/c1-12-17-28(6)44-34-26-33(40(38(27-34)43-11)47-31(9)20-15-4)22-23-35(42)39-36(45-29(7)18-13-2)24-25-37(46-30(8)19-14-3)41(39)48-32(10)21-16-5/h22-32H,12-21H2,1-11H3
• InChIKey: VPLIBLAQIAWERD-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?

The IUPAC name of 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one (CID 70018943) is 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?

The canonical SMILES for 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one is CCCC(C)Oc1cc(C=CC(=O)c2c(OC(C)CCC)ccc(OC(C)CCC)c2OC(C)CCC)c(OC(C)CCC)c(OC)c1.

What is the InChIKey of 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?

The InChIKey is VPLIBLAQIAWERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O7/c1-12-17-28(6)44-34-26-33(40(38(27-34)43-11)47-31(9)20-15-4)22-23-35(42)39-36(45-29(7)18-13-2)24-25-37(46-30(8)19-14-3)41(39)48-32(10)21-16-5/h22-32H,12-21H2,1-11H3.

What are the key properties of 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one?

3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 668.96 g/mol, XLogP of 11.43, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-2,5-di(pentan-2-yloxy)phenyl]-1-[2,3,6-tri(pentan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70018943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).