5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate

C34H40N2O4 — CID 144562832

About 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate

5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate (PubChem CID 144562832) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate.

Molecular Properties

• Compound Name: 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate
• PubChem CID: 144562832
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate
• SMILES: CCOC=O.Cc1cc(OCCCC(C)(C)C#N)cc(C)c1-c1cccc(COc2cc3c(cn2)C2CC2C3)c1
• InChI: InChI=1S/C31H34N2O2.C3H6O2/c1-20-11-26(34-10-6-9-31(3,4)19-32)12-21(2)30(20)23-8-5-7-22(13-23)18-35-29-16-25-14-24-15-27(24)28(25)17-33-29;1-2-5-3-4/h5,7-8,11-13,16-17,24,27H,6,9-10,14-15,18H2,1-4H3;3H,2H2,1H3
• InChIKey: JNEKNNGGTNFVKY-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 81.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate?

The IUPAC name of 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate (CID 144562832) is 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate.

What is the SMILES notation for 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate?

The canonical SMILES for 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate is CCOC=O.Cc1cc(OCCCC(C)(C)C#N)cc(C)c1-c1cccc(COc2cc3c(cn2)C2CC2C3)c1.

What is the InChIKey of 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate?

The InChIKey is JNEKNNGGTNFVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2.C3H6O2/c1-20-11-26(34-10-6-9-31(3,4)19-32)12-21(2)30(20)23-8-5-7-22(13-23)18-35-29-16-25-14-24-15-27(24)28(25)17-33-29;1-2-5-3-4/h5,7-8,11-13,16-17,24,27H,6,9-10,14-15,18H2,1-4H3;3H,2H2,1H3.

What are the key properties of 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate?

5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate has a molecular weight of 540.70 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate is sourced from PubChem (CID 144562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).