10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C36H26Cl2FN5O5 — CID 4622991

About 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4622991) has the molecular formula C36H26Cl2FN5O5 and a molecular weight of 698.54 g/mol. Its IUPAC name is 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4622991
• Molecular Formula: C36H26Cl2FN5O5
• Molecular Weight: 698.54 g/mol
• Exact Mass: 697.13
• IUPAC Name: 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: O=C1C2CC3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)C(c3ccc(O)cc3Cl)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
• InChI: InChI=1S/C36H26Cl2FN5O5/c37-21-8-6-20(7-9-21)36-28(32(46)43(33(36)47)40-23-12-10-22(39)11-13-23)19-30-27(31(36)26-15-14-25(45)18-29(26)38)16-17-41-34(48)42(35(49)44(30)41)24-4-2-1-3-5-24/h1-16,18,28,30-31,40,45H,17,19H2
• InChIKey: MEUWNACLLABQQV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4622991) is 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=C1C2CC3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)C(c3ccc(O)cc3Cl)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.

What is the InChIKey of 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is MEUWNACLLABQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26Cl2FN5O5/c37-21-8-6-20(7-9-21)36-28(32(46)43(33(36)47)40-23-12-10-22(39)11-13-23)19-30-27(31(36)26-15-14-25(45)18-29(26)38)16-17-41-34(48)42(35(49)44(30)41)24-4-2-1-3-5-24/h1-16,18,28,30-31,40,45H,17,19H2.

What are the key properties of 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 698.54 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 4622991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).