(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid

C42H41N3O4 — CID 161190800

About (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid

(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid (PubChem CID 161190800) has the molecular formula C42H41N3O4 and a molecular weight of 651.81 g/mol. Its IUPAC name is (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 161190800
• Molecular Formula: C42H41N3O4
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.31
• IUPAC Name: (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)cc1)C(=O)O
• InChI: InChI=1S/C42H41N3O4/c1-5-6-7-8-29-44-34(23-28-41(44)33-14-9-32(10-15-33)30-40(43-2)42(46)47)16-11-31-12-17-35(18-13-31)45(36-19-24-38(48-3)25-20-36)37-21-26-39(49-4)27-22-37/h9-28,30H,5-8,29H2,1,3-4H3,(H,46,47)/b16-11+,40-30-
• InChIKey: UTRRSYXYQGCZFC-APWWDVIUSA-N
• XLogP: 10.74
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid (CID 161190800) is (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?

The canonical SMILES for (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)cc1)C(=O)O.

What is the InChIKey of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?

The InChIKey is UTRRSYXYQGCZFC-APWWDVIUSA-N. The full InChI is InChI=1S/C42H41N3O4/c1-5-6-7-8-29-44-34(23-28-41(44)33-14-9-32(10-15-33)30-40(43-2)42(46)47)16-11-31-12-17-35(18-13-31)45(36-19-24-38(48-3)25-20-36)37-21-26-39(49-4)27-22-37/h9-28,30H,5-8,29H2,1,3-4H3,(H,46,47)/b16-11+,40-30-.

What are the key properties of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid?

(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid has a molecular weight of 651.81 g/mol, XLogP of 10.74, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 161190800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).