(4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole

C21H21ClN2O — CID 126675003

About (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole

(4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole (PubChem CID 126675003) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole.

Molecular Properties

• Compound Name: (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole
• PubChem CID: 126675003
• Molecular Formula: C21H21ClN2O
• Molecular Weight: 352.87 g/mol
• Exact Mass: 352.13
• IUPAC Name: (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole
• SMILES: C=C/C=C\c1c(C)[nH]c(C=C)c1-c1c(C=C)c(=C/Cl)/c(=C\C=C)n1O
• InChI: InChI=1S/C21H21ClN2O/c1-6-10-12-16-14(5)23-18(9-4)20(16)21-15(8-3)17(13-22)19(11-7-2)24(21)25/h6-13,23,25H,1-4H2,5H3/b12-10-,17-13-,19-11+
• InChIKey: FRKZZCJTYZHRCV-ARLGVRROSA-N
• XLogP: 4.46
• TPSA: 40.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.87
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole?

The IUPAC name of (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole (CID 126675003) is (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole.

What is the SMILES notation for (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole?

The canonical SMILES for (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole is C=C/C=C\c1c(C)[nH]c(C=C)c1-c1c(C=C)c(=C/Cl)/c(=C\C=C)n1O.

What is the InChIKey of (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole?

The InChIKey is FRKZZCJTYZHRCV-ARLGVRROSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-6-10-12-16-14(5)23-18(9-4)20(16)21-15(8-3)17(13-22)19(11-7-2)24(21)25/h6-13,23,25H,1-4H2,5H3/b12-10-,17-13-,19-11+.

What are the key properties of (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole?

(4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole has a molecular weight of 352.87 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,5E)-2-[4-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-methyl-1H-pyrrol-3-yl]-4-(chloromethylidene)-3-ethenyl-1-hydroxy-5-prop-2-enylidenepyrrole is sourced from PubChem (CID 126675003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).