2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate

C28H25N3O7 — CID 76678138

About 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate

2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate (PubChem CID 76678138) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate
• PubChem CID: 76678138
• Molecular Formula: C28H25N3O7
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1ccccc1C(=NOC(C)=O)c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2CC
• InChI: InChI=1S/C28H25N3O7/c1-4-27(33)37-15-14-36-26-9-7-6-8-21(26)28(29-38-18(3)32)19-10-12-24-22(16-19)23-17-20(31(34)35)11-13-25(23)30(24)5-2/h4,6-13,16-17H,1,5,14-15H2,2-3H3
• InChIKey: VNOMDELJNUUWCI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 122.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate (CID 76678138) is 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccccc1C(=NOC(C)=O)c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1n2CC.

What is the InChIKey of 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate?

The InChIKey is VNOMDELJNUUWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c1-4-27(33)37-15-14-36-26-9-7-6-8-21(26)28(29-38-18(3)32)19-10-12-24-22(16-19)23-17-20(31(34)35)11-13-25(23)30(24)5-2/h4,6-13,16-17H,1,5,14-15H2,2-3H3.

What are the key properties of 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate?

2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 515.52 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[N-acetyloxy-C-(9-ethyl-6-nitrocarbazol-3-yl)carbonimidoyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 76678138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).