1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene

C42H34O3 — CID 162199902

About 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene

1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene (PubChem CID 162199902) has the molecular formula C42H34O3 and a molecular weight of 586.73 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene.

Molecular Properties

• Compound Name: 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene
• PubChem CID: 162199902
• Molecular Formula: C42H34O3
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.25
• IUPAC Name: 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene
• SMILES: C=C(C)c1ccc(Oc2ccc(C(=C)c3ccc(Oc4ccc(Oc5ccc(-c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C42H34O3/c1-29(2)32-9-17-37(18-10-32)43-38-19-11-33(12-20-38)31(4)34-13-21-39(22-14-34)44-41-25-27-42(28-26-41)45-40-23-15-36(16-24-40)35-7-5-30(3)6-8-35/h5-28H,1,4H2,2-3H3
• InChIKey: IUDMNQARWVDYDI-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene?

The IUPAC name of 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene (CID 162199902) is 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene.

What is the SMILES notation for 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene?

The canonical SMILES for 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene is C=C(C)c1ccc(Oc2ccc(C(=C)c3ccc(Oc4ccc(Oc5ccc(-c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene?

The InChIKey is IUDMNQARWVDYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O3/c1-29(2)32-9-17-37(18-10-32)43-38-19-11-33(12-20-38)31(4)34-13-21-39(22-14-34)44-41-25-27-42(28-26-41)45-40-23-15-36(16-24-40)35-7-5-30(3)6-8-35/h5-28H,1,4H2,2-3H3.

What are the key properties of 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene?

1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene has a molecular weight of 586.73 g/mol, XLogP of 12.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[4-[4-[4-[1-[4-(4-prop-1-en-2-ylphenoxy)phenyl]ethenyl]phenoxy]phenoxy]phenyl]benzene is sourced from PubChem (CID 162199902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).