[2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

C27H19N3O7S — CID 3696177

About [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate

[2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate (PubChem CID 3696177) has the molecular formula C27H19N3O7S and a molecular weight of 529.53 g/mol. Its IUPAC name is [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
• PubChem CID: 3696177
• Molecular Formula: C27H19N3O7S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.09
• IUPAC Name: [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
• SMILES: COc1ccc(NC(=O)C(C#N)=Cc2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H19N3O7S/c1-36-22-11-13-24(25(16-22)30(32)33)29-27(31)21(17-28)14-20-8-4-5-9-26(20)37-38(34,35)23-12-10-18-6-2-3-7-19(18)15-23/h2-16H,1H3,(H,29,31)
• InChIKey: VGWAULZQCZITFB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 148.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?

The IUPAC name of [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate (CID 3696177) is [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate.

What is the SMILES notation for [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?

The canonical SMILES for [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is COc1ccc(NC(=O)C(C#N)=Cc2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1.

What is the InChIKey of [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?

The InChIKey is VGWAULZQCZITFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O7S/c1-36-22-11-13-24(25(16-22)30(32)33)29-27(31)21(17-28)14-20-8-4-5-9-26(20)37-38(34,35)23-12-10-18-6-2-3-7-19(18)15-23/h2-16H,1H3,(H,29,31).

What are the key properties of [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate?

[2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate has a molecular weight of 529.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 3696177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).