4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile

C38H34N4O3 — CID 71204703

About 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile

4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 71204703) has the molecular formula C38H34N4O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile
• PubChem CID: 71204703
• Molecular Formula: C38H34N4O3
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile
• SMILES: CCC(CC)(Oc1cccc(C(CC)(CC)Oc2ccc(C#N)c(C#N)c2)c1)c1cccc(Oc2ccc(C#N)c(C#N)c2)c1
• InChI: InChI=1S/C38H34N4O3/c1-5-37(6-2,31-11-9-13-33(21-31)43-34-17-15-27(23-39)29(19-34)25-41)44-35-14-10-12-32(22-35)38(7-3,8-4)45-36-18-16-28(24-40)30(20-36)26-42/h9-22H,5-8H2,1-4H3
• InChIKey: PRILSVRWOSMFHP-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 122.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile (CID 71204703) is 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile is CCC(CC)(Oc1cccc(C(CC)(CC)Oc2ccc(C#N)c(C#N)c2)c1)c1cccc(Oc2ccc(C#N)c(C#N)c2)c1.

What is the InChIKey of 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile?

The InChIKey is PRILSVRWOSMFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O3/c1-5-37(6-2,31-11-9-13-33(21-31)43-34-17-15-27(23-39)29(19-34)25-41)44-35-14-10-12-32(22-35)38(7-3,8-4)45-36-18-16-28(24-40)30(20-36)26-42/h9-22H,5-8H2,1-4H3.

What are the key properties of 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile?

4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 594.72 g/mol, XLogP of 9.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-[3-(3,4-dicyanophenoxy)pentan-3-yl]phenoxy]pentan-3-yl]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71204703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).