(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid

C41H33N5O5 — CID 90349811

About (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 90349811) has the molecular formula C41H33N5O5 and a molecular weight of 675.75 g/mol. Its IUPAC name is (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 90349811
• Molecular Formula: C41H33N5O5
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.25
• IUPAC Name: (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: COc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)n3C)cc2)c2ccc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)n3C)cc2)cc1
• InChI: InChI=1S/C41H33N5O5/c1-44-32(16-18-37(44)24-30(26-42)40(47)48)10-4-28-6-12-34(13-7-28)46(36-20-22-39(51-3)23-21-36)35-14-8-29(9-15-35)5-11-33-17-19-38(45(33)2)25-31(27-43)41(49)50/h4-25H,1-3H3,(H,47,48)(H,49,50)/b10-4+,11-5+,30-24+,31-25+
• InChIKey: OBDYIGAWFUOAKO-CBKRQRRDSA-N
• XLogP: 8.17
• TPSA: 144.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid (CID 90349811) is (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid is COc1ccc(N(c2ccc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)n3C)cc2)c2ccc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)n3C)cc2)cc1.

What is the InChIKey of (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is OBDYIGAWFUOAKO-CBKRQRRDSA-N. The full InChI is InChI=1S/C41H33N5O5/c1-44-32(16-18-37(44)24-30(26-42)40(47)48)10-4-28-6-12-34(13-7-28)46(36-20-22-39(51-3)23-21-36)35-14-8-29(9-15-35)5-11-33-17-19-38(45(33)2)25-31(27-43)41(49)50/h4-25H,1-3H3,(H,47,48)(H,49,50)/b10-4+,11-5+,30-24+,31-25+.

What are the key properties of (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid?

(E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 675.75 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]-1-methylpyrrol-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]-1-methylpyrrol-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 90349811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).