ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid

C29H34ClN3O8 — CID 167585952

About ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid

ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid (PubChem CID 167585952) has the molecular formula C29H34ClN3O8 and a molecular weight of 588.06 g/mol. Its IUPAC name is ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid.

Molecular Properties

• Compound Name: ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid
• PubChem CID: 167585952
• Molecular Formula: C29H34ClN3O8
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.20
• IUPAC Name: ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid
• SMILES: CCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2C(=O)N(CCO)c2ccccc21.O=CO/C=C\C(=O)O
• InChI: InChI=1S/C25H30ClN3O4.C4H4O4/c1-2-33-24(31)10-7-14-27-13-5-6-15-28-21-8-3-4-9-22(21)29(16-17-30)25(32)20-12-11-19(26)18-23(20)28;5-3-8-2-1-4(6)7/h3-4,7-12,18,27,30H,2,5-6,13-17H2,1H3;1-3H,(H,6,7)/b10-7+;2-1-
• InChIKey: HUNHMRGMLOZJLJ-IWHATJSRSA-N
• XLogP: 3.68
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid?

The IUPAC name of ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid (CID 167585952) is ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid.

What is the SMILES notation for ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid?

The canonical SMILES for ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid is CCOC(=O)/C=C/CNCCCCN1c2cc(Cl)ccc2C(=O)N(CCO)c2ccccc21.O=CO/C=C\C(=O)O.

What is the InChIKey of ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid?

The InChIKey is HUNHMRGMLOZJLJ-IWHATJSRSA-N. The full InChI is InChI=1S/C25H30ClN3O4.C4H4O4/c1-2-33-24(31)10-7-14-27-13-5-6-15-28-21-8-3-4-9-22(21)29(16-17-30)25(32)20-12-11-19(26)18-23(20)28;5-3-8-2-1-4(6)7/h3-4,7-12,18,27,30H,2,5-6,13-17H2,1H3;1-3H,(H,6,7)/b10-7+;2-1-.

What are the key properties of ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid?

ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid has a molecular weight of 588.06 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[4-[9-chloro-5-(2-hydroxyethyl)-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butylamino]but-2-enoate;(Z)-3-formyloxyprop-2-enoic acid is sourced from PubChem (CID 167585952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).