4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C27H30ClN3O5 — CID 155916958

About 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155916958) has the molecular formula C27H30ClN3O5 and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

• Compound Name: 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
• PubChem CID: 155916958
• Molecular Formula: C27H30ClN3O5
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.19
• IUPAC Name: 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
• SMILES: COc1cc(Cl)cc2cc(C(=O)N3CCCNC(=O)CCC(c4ccccc4)CCNC(=O)C3)oc12
• InChI: InChI=1S/C27H30ClN3O5/c1-35-22-16-21(28)14-20-15-23(36-26(20)22)27(34)31-13-5-11-29-24(32)9-8-19(10-12-30-25(33)17-31)18-6-3-2-4-7-18/h2-4,6-7,14-16,19H,5,8-13,17H2,1H3,(H,29,32)(H,30,33)
• InChIKey: QEGMXBQMIBHWHW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?

The IUPAC name of 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155916958) is 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

What is the SMILES notation for 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?

The canonical SMILES for 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is COc1cc(Cl)cc2cc(C(=O)N3CCCNC(=O)CCC(c4ccccc4)CCNC(=O)C3)oc12.

What is the InChIKey of 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?

The InChIKey is QEGMXBQMIBHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5/c1-35-22-16-21(28)14-20-15-23(36-26(20)22)27(34)31-13-5-11-29-24(32)9-8-19(10-12-30-25(33)17-31)18-6-3-2-4-7-18/h2-4,6-7,14-16,19H,5,8-13,17H2,1H3,(H,29,32)(H,30,33).

What are the key properties of 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?

4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 512.01 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155916958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).