2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid

C27H31BrN4O8 — CID 87170037

About 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid

2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid (PubChem CID 87170037) has the molecular formula C27H31BrN4O8 and a molecular weight of 619.47 g/mol. Its IUPAC name is 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid
• PubChem CID: 87170037
• Molecular Formula: C27H31BrN4O8
• Molecular Weight: 619.47 g/mol
• Exact Mass: 618.13
• IUPAC Name: 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid
• SMILES: N#C/C(=C\c1cccc(Br)n1)C(=O)NCCCCc1ccc(OCCOCCOCCN(C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C27H31BrN4O8/c28-24-6-3-5-22(31-24)18-21(19-29)25(33)30-11-2-1-4-20-7-9-23(10-8-20)40-17-16-39-15-14-38-13-12-32(26(34)35)27(36)37/h3,5-10,18H,1-2,4,11-17H2,(H,30,33)(H,34,35)(H,36,37)/b21-18+
• InChIKey: KJKCFTPGXMBCLS-DYTRJAOYSA-N
• XLogP: 3.96
• TPSA: 171.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.47
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid?

The IUPAC name of 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid (CID 87170037) is 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid.

What is the SMILES notation for 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid?

The canonical SMILES for 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid is N#C/C(=C\c1cccc(Br)n1)C(=O)NCCCCc1ccc(OCCOCCOCCN(C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid?

The InChIKey is KJKCFTPGXMBCLS-DYTRJAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O8/c28-24-6-3-5-22(31-24)18-21(19-29)25(33)30-11-2-1-4-20-7-9-23(10-8-20)40-17-16-39-15-14-38-13-12-32(26(34)35)27(36)37/h3,5-10,18H,1-2,4,11-17H2,(H,30,33)(H,34,35)(H,36,37)/b21-18+.

What are the key properties of 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid?

2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid has a molecular weight of 619.47 g/mol, XLogP of 3.96, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethyl-carboxycarbamic acid is sourced from PubChem (CID 87170037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).