[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate

C21H22N4O7 — CID 89092881

About [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate

[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate (PubChem CID 89092881) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate
• PubChem CID: 89092881
• Molecular Formula: C21H22N4O7
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.15
• IUPAC Name: [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate
• SMILES: COc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1ccccc1)=C(\C)OC(=O)OC(C)C
• InChI: InChI=1S/C21H22N4O7/c1-13(2)31-21(27)32-14(3)19(20(26)22-15-8-6-5-7-9-15)24-23-17-11-10-16(25(28)29)12-18(17)30-4/h5-13H,1-4H3,(H,22,26)/b19-14+,24-23+
• InChIKey: GHCLTJZCASZJHR-OPCKZTLVSA-N
• XLogP: 5.12
• TPSA: 141.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate?

The IUPAC name of [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate (CID 89092881) is [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate.

What is the SMILES notation for [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate?

The canonical SMILES for [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate is COc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1ccccc1)=C(\C)OC(=O)OC(C)C.

What is the InChIKey of [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate?

The InChIKey is GHCLTJZCASZJHR-OPCKZTLVSA-N. The full InChI is InChI=1S/C21H22N4O7/c1-13(2)31-21(27)32-14(3)19(20(26)22-15-8-6-5-7-9-15)24-23-17-11-10-16(25(28)29)12-18(17)30-4/h5-13H,1-4H3,(H,22,26)/b19-14+,24-23+.

What are the key properties of [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate?

[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate has a molecular weight of 442.43 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate is sourced from PubChem (CID 89092881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).