1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C29H29ClN4O3 — CID 3513467

About 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3513467) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• PubChem CID: 3513467
• Molecular Formula: C29H29ClN4O3
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• SMILES: [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(OCCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C
• InChI: InChI=1S/C29H29ClN4O3/c1-3-4-5-6-7-15-35-24-13-11-21(12-14-24)25-27(17-31,18-32)28(19-33)20(2)29(36-25,37-26(28)34)22-9-8-10-23(30)16-22/h8-14,16,20,25,34H,3-7,15H2,1-2H3/b34-26-
• InChIKey: ROYOTVLLIIMZBF-CLIDGEQKSA-N
• XLogP: 6.80
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The IUPAC name of 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3513467) is 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The canonical SMILES for 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccc(OCCCCCCC)cc3)C(C#N)(C#N)C1(C#N)C2C.

What is the InChIKey of 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The InChIKey is ROYOTVLLIIMZBF-CLIDGEQKSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-3-4-5-6-7-15-35-24-13-11-21(12-14-24)25-27(17-31,18-32)28(19-33)20(2)29(36-25,37-26(28)34)22-9-8-10-23(30)16-22/h8-14,16,20,25,34H,3-7,15H2,1-2H3/b34-26-.

What are the key properties of 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 517.03 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3513467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).