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

C31H35ClN2O3 — CID 166010153

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

ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate (PubChem CID 166010153) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
• PubChem CID: 166010153
• Molecular Formula: C31H35ClN2O3
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.23
• IUPAC Name: ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate
• SMILES: CCOC(=O)/C=C/CNCCCCN1c2ccc(OCc3ccccc3)cc2CCc2ccc(Cl)cc21
• InChI: InChI=1S/C31H35ClN2O3/c1-2-36-31(35)11-8-19-33-18-6-7-20-34-29-17-16-28(37-23-24-9-4-3-5-10-24)21-26(29)13-12-25-14-15-27(32)22-30(25)34/h3-5,8-11,14-17,21-22,33H,2,6-7,12-13,18-20,23H2,1H3/b11-8+
• InChIKey: KCGZZRYNPTUDHH-DHZHZOJOSA-N
• XLogP: 6.64
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate?

The IUPAC name of ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate (CID 166010153) is ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate.

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

The canonical SMILES for ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCCN1c2ccc(OCc3ccccc3)cc2CCc2ccc(Cl)cc21.

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

The InChIKey is KCGZZRYNPTUDHH-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-2-36-31(35)11-8-19-33-18-6-7-20-34-29-17-16-28(37-23-24-9-4-3-5-10-24)21-26(29)13-12-25-14-15-27(32)22-30(25)34/h3-5,8-11,14-17,21-22,33H,2,6-7,12-13,18-20,23H2,1H3/b11-8+.

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

ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate has a molecular weight of 519.09 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[4-(9-chloro-3-phenylmethoxy-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]but-2-enoate is sourced from PubChem (CID 166010153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).