methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

C28H23N3O3 — CID 2875937

About methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 2875937) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 2875937
• Molecular Formula: C28H23N3O3
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.17
• IUPAC Name: methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc4ccccc4c3)c2C)cc1
• InChI: InChI=1S/C28H23N3O3/c1-18-14-23(19(2)31(18)26-12-9-21(10-13-26)28(33)34-3)15-24(17-29)27(32)30-25-11-8-20-6-4-5-7-22(20)16-25/h4-16H,1-3H3,(H,30,32)
• InChIKey: VWIOEFAEYMCDOR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 2875937) is methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3ccc4ccccc4c3)c2C)cc1.

What is the InChIKey of methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is VWIOEFAEYMCDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-18-14-23(19(2)31(18)26-12-9-21(10-13-26)28(33)34-3)15-24(17-29)27(32)30-25-11-8-20-6-4-5-7-22(20)16-25/h4-16H,1-3H3,(H,30,32).

What are the key properties of methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 449.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-cyano-3-(naphthalen-2-ylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 2875937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).