benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate

C30H27N3O9 — CID 25009051

About benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate

benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate (PubChem CID 25009051) has the molecular formula C30H27N3O9 and a molecular weight of 573.56 g/mol. Its IUPAC name is benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate.

Molecular Properties

• Compound Name: benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate
• PubChem CID: 25009051
• Molecular Formula: C30H27N3O9
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.17
• IUPAC Name: benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate
• SMILES: CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OCc2ccccc2)c(OC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H27N3O9/c1-3-32(4-2)28(34)24(18-31)15-23-16-25(33(37)38)27(42-30(36)40-20-22-13-9-6-10-14-22)26(17-23)41-29(35)39-19-21-11-7-5-8-12-21/h5-17H,3-4,19-20H2,1-2H3/b24-15+
• InChIKey: BNNDAVNLGMPCJV-BUVRLJJBSA-N
• XLogP: 5.80
• TPSA: 158.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate?

The IUPAC name of benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate (CID 25009051) is benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate.

What is the SMILES notation for benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate?

The canonical SMILES for benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate is CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OCc2ccccc2)c(OC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate?

The InChIKey is BNNDAVNLGMPCJV-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H27N3O9/c1-3-32(4-2)28(34)24(18-31)15-23-16-25(33(37)38)27(42-30(36)40-20-22-13-9-6-10-14-22)26(17-23)41-29(35)39-19-21-11-7-5-8-12-21/h5-17H,3-4,19-20H2,1-2H3/b24-15+.

What are the key properties of benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate?

benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate has a molecular weight of 573.56 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate is sourced from PubChem (CID 25009051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).