13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C34H31ClN2O4 — CID 19134122

About 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 19134122) has the molecular formula C34H31ClN2O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

• Compound Name: 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• PubChem CID: 19134122
• Molecular Formula: C34H31ClN2O4
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.20
• IUPAC Name: 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• SMILES: CCN(CC)CCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C34H31ClN2O4/c1-3-36(4-2)18-19-37-30(24-9-7-10-26(20-24)40-21-22-12-15-25(35)16-13-22)29-31(38)28-17-14-23-8-5-6-11-27(23)32(28)41-33(29)34(37)39/h5-17,20,30H,3-4,18-19,21H2,1-2H3
• InChIKey: LRZSHFKLUJMUOH-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The IUPAC name of 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 19134122) is 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

What is the SMILES notation for 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The canonical SMILES for 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is CCN(CC)CCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1cccc(OCc2ccc(Cl)cc2)c1.

What is the InChIKey of 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The InChIKey is LRZSHFKLUJMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O4/c1-3-36(4-2)18-19-37-30(24-9-7-10-26(20-24)40-21-22-12-15-25(35)16-13-22)29-31(38)28-17-14-23-8-5-6-11-27(23)32(28)41-33(29)34(37)39/h5-17,20,30H,3-4,18-19,21H2,1-2H3.

What are the key properties of 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 567.09 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-[(4-chlorophenyl)methoxy]phenyl]-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 19134122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).