7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile

C36H32Cl2N2O2 — CID 70812796

About 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile

7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile (PubChem CID 70812796) has the molecular formula C36H32Cl2N2O2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile
• PubChem CID: 70812796
• Molecular Formula: C36H32Cl2N2O2
• Molecular Weight: 595.57 g/mol
• Exact Mass: 594.18
• IUPAC Name: 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile
• SMILES: CCC(CC)(Oc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3C#N)C4(C)Cl)cc2)cc1)c1cccc(Cl)c1C#N
• InChI: InChI=1S/C36H32Cl2N2O2/c1-6-36(7-2,29-9-8-10-31(37)27(29)21-39)42-26-17-13-24(14-18-26)34(3,4)23-11-15-25(16-12-23)41-32-20-19-30-33(28(32)22-40)35(30,5)38/h8-20H,6-7H2,1-5H3
• InChIKey: SZWVNFGXTGFASA-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 66.04 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile?

The IUPAC name of 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile (CID 70812796) is 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile.

What is the SMILES notation for 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile?

The canonical SMILES for 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile is CCC(CC)(Oc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3C#N)C4(C)Cl)cc2)cc1)c1cccc(Cl)c1C#N.

What is the InChIKey of 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile?

The InChIKey is SZWVNFGXTGFASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N2O2/c1-6-36(7-2,29-9-8-10-31(37)27(29)21-39)42-26-17-13-24(14-18-26)34(3,4)23-11-15-25(16-12-23)41-32-20-19-30-33(28(32)22-40)35(30,5)38/h8-20H,6-7H2,1-5H3.

What are the key properties of 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile?

7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile has a molecular weight of 595.57 g/mol, XLogP of 10.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[4-[2-[4-[3-(3-chloro-2-cyanophenyl)pentan-3-yloxy]phenyl]propan-2-yl]phenoxy]-7-methylbicyclo[4.1.0]hepta-1(6),2,4-triene-2-carbonitrile is sourced from PubChem (CID 70812796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).