ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate

C29H35ClN2O7 — CID 167636124

About ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate

ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate (PubChem CID 167636124) has the molecular formula C29H35ClN2O7 and a molecular weight of 559.06 g/mol. Its IUPAC name is ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate.

Molecular Properties

• Compound Name: ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate
• PubChem CID: 167636124
• Molecular Formula: C29H35ClN2O7
• Molecular Weight: 559.06 g/mol
• Exact Mass: 558.21
• IUPAC Name: ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate
• SMILES: CCOC(=O)/C=C/CNCCCCN1c2ccc(OC)cc2CCc2ccc(Cl)cc21.O=CO/C=C\OC=O
• InChI: InChI=1S/C25H31ClN2O3.C4H4O4/c1-3-31-25(29)7-6-15-27-14-4-5-16-28-23-13-12-22(30-2)17-20(23)9-8-19-10-11-21(26)18-24(19)28;5-3-7-1-2-8-4-6/h6-7,10-13,17-18,27H,3-5,8-9,14-16H2,1-2H3;1-4H/b7-6+;2-1-
• InChIKey: OMPAIOCXHXIPQM-GVTSEVKNSA-N
• XLogP: 4.88
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.06
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?

The IUPAC name of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate (CID 167636124) is ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate.

What is the SMILES notation for ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?

The canonical SMILES for ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate is CCOC(=O)/C=C/CNCCCCN1c2ccc(OC)cc2CCc2ccc(Cl)cc21.O=CO/C=C\OC=O.

What is the InChIKey of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?

The InChIKey is OMPAIOCXHXIPQM-GVTSEVKNSA-N. The full InChI is InChI=1S/C25H31ClN2O3.C4H4O4/c1-3-31-25(29)7-6-15-27-14-4-5-16-28-23-13-12-22(30-2)17-20(23)9-8-19-10-11-21(26)18-24(19)28;5-3-7-1-2-8-4-6/h6-7,10-13,17-18,27H,3-5,8-9,14-16H2,1-2H3;1-4H/b7-6+;2-1-.

What are the key properties of ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate?

ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate has a molecular weight of 559.06 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[4-(9-chloro-3-methoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate;[(Z)-2-formyloxyethenyl] formate is sourced from PubChem (CID 167636124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).