[1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate

C54H54N4O4 — CID 177397877

About [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate

[1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate (PubChem CID 177397877) has the molecular formula C54H54N4O4 and a molecular weight of 823.05 g/mol. Its IUPAC name is [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate.

Molecular Properties

• Compound Name: [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate
• PubChem CID: 177397877
• Molecular Formula: C54H54N4O4
• Molecular Weight: 823.05 g/mol
• Exact Mass: 822.41
• IUPAC Name: [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate
• SMILES: CCc1c(C)[nH]c(/C=C2\N=C(C)C(CC(=O)Oc3ccc4ccccc4c3-c3c(OC(=O)CC4=C(C)/C(=C\c5[nH]c(C)c(CC)c5C)N=C4C)ccc4ccccc34)=C2C)c1C
• InChI: InChI=1S/C54H54N4O4/c1-11-39-29(3)45(55-33(39)7)27-47-31(5)43(35(9)57-47)25-51(59)61-49-23-21-37-17-13-15-19-41(37)53(49)54-42-20-16-14-18-38(42)22-24-50(54)62-52(60)26-44-32(6)48(58-36(44)10)28-46-30(4)40(12-2)34(8)56-46/h13-24,27-28,55-56H,11-12,25-26H2,1-10H3/b47-27-,48-28+
• InChIKey: XUNCIWBECCHPPW-OYMMCLMRSA-N
• XLogP: 12.93
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.05
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate?

The IUPAC name of [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate (CID 177397877) is [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate.

What is the SMILES notation for [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate?

The canonical SMILES for [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate is CCc1c(C)[nH]c(/C=C2\N=C(C)C(CC(=O)Oc3ccc4ccccc4c3-c3c(OC(=O)CC4=C(C)/C(=C\c5[nH]c(C)c(CC)c5C)N=C4C)ccc4ccccc34)=C2C)c1C.

What is the InChIKey of [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate?

The InChIKey is XUNCIWBECCHPPW-OYMMCLMRSA-N. The full InChI is InChI=1S/C54H54N4O4/c1-11-39-29(3)45(55-33(39)7)27-47-31(5)43(35(9)57-47)25-51(59)61-49-23-21-37-17-13-15-19-41(37)53(49)54-42-20-16-14-18-38(42)22-24-50(54)62-52(60)26-44-32(6)48(58-36(44)10)28-46-30(4)40(12-2)34(8)56-46/h13-24,27-28,55-56H,11-12,25-26H2,1-10H3/b47-27-,48-28+.

What are the key properties of [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate?

[1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate has a molecular weight of 823.05 g/mol, XLogP of 12.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[(5E)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetyl]oxynaphthalen-1-yl]naphthalen-2-yl] 2-[(5Z)-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,4-dimethylpyrrol-3-yl]acetate is sourced from PubChem (CID 177397877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).