[4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate

C30H27N3O11 — CID 69249029

About [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate

[4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate (PubChem CID 69249029) has the molecular formula C30H27N3O11 and a molecular weight of 605.56 g/mol. Its IUPAC name is [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate
• PubChem CID: 69249029
• Molecular Formula: C30H27N3O11
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.16
• IUPAC Name: [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate
• SMILES: CCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)Oc2ccc(OC)cc2)c(OC(=O)Oc2ccc(OC)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H27N3O11/c1-5-32(6-2)28(34)20(18-31)15-19-16-25(33(37)38)27(44-30(36)42-24-13-9-22(40-4)10-14-24)26(17-19)43-29(35)41-23-11-7-21(39-3)8-12-23/h7-17H,5-6H2,1-4H3
• InChIKey: SGSUOFJZHFYIPK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 176.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate?

The IUPAC name of [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate (CID 69249029) is [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate.

What is the SMILES notation for [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate?

The canonical SMILES for [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate is CCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)Oc2ccc(OC)cc2)c(OC(=O)Oc2ccc(OC)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate?

The InChIKey is SGSUOFJZHFYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O11/c1-5-32(6-2)28(34)20(18-31)15-19-16-25(33(37)38)27(44-30(36)42-24-13-9-22(40-4)10-14-24)26(17-19)43-29(35)41-23-11-7-21(39-3)8-12-23/h7-17H,5-6H2,1-4H3.

What are the key properties of [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate?

[4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate has a molecular weight of 605.56 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate is sourced from PubChem (CID 69249029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).