4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C31H30ClN3O4 — CID 4835272

About 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 4835272) has the molecular formula C31H30ClN3O4 and a molecular weight of 544.05 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• PubChem CID: 4835272
• Molecular Formula: C31H30ClN3O4
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.19
• IUPAC Name: 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• SMILES: CCCOc1ccc(C2CN3C(=O)N(c4ccccc4Cl)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OCC
• InChI: InChI=1S/C31H30ClN3O4/c1-4-16-39-25-15-14-19(17-26(25)38-5-2)21-18-34-30(37)35(24-13-9-7-11-22(24)32)29(36)31(34,3)28-27(21)20-10-6-8-12-23(20)33-28/h6-15,17,21,33H,4-5,16,18H2,1-3H3
• InChIKey: PHXPIVRIWKBBKZ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The IUPAC name of 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 4835272) is 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

What is the SMILES notation for 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The canonical SMILES for 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CCCOc1ccc(C2CN3C(=O)N(c4ccccc4Cl)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1OCC.

What is the InChIKey of 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The InChIKey is PHXPIVRIWKBBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c1-4-16-39-25-15-14-19(17-26(25)38-5-2)21-18-34-30(37)35(24-13-9-7-11-22(24)32)29(36)31(34,3)28-27(21)20-10-6-8-12-23(20)33-28/h6-15,17,21,33H,4-5,16,18H2,1-3H3.

What are the key properties of 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 544.05 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-8-(3-ethoxy-4-propoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 4835272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).