6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid

C35H33NO4S — CID 91166249

About 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid

6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid (PubChem CID 91166249) has the molecular formula C35H33NO4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid
• PubChem CID: 91166249
• Molecular Formula: C35H33NO4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.21
• IUPAC Name: 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid
• SMILES: C=CC(=O)OCCCCCCC1=CC(C)(c2ccc(-c3ccc(-c4ccc5cc(C(=O)O)ccc5c4)s3)cc2)N=C1
• InChI: InChI=1S/C35H33NO4S/c1-3-33(37)40-19-7-5-4-6-8-24-22-35(2,36-23-24)30-15-13-25(14-16-30)31-17-18-32(41-31)28-11-9-27-21-29(34(38)39)12-10-26(27)20-28/h3,9-18,20-23H,1,4-8,19H2,2H3,(H,38,39)
• InChIKey: WQNCUCJEXZLYHK-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	8.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid?

The IUPAC name of 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid (CID 91166249) is 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid?

The canonical SMILES for 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid is C=CC(=O)OCCCCCCC1=CC(C)(c2ccc(-c3ccc(-c4ccc5cc(C(=O)O)ccc5c4)s3)cc2)N=C1.

What is the InChIKey of 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid?

The InChIKey is WQNCUCJEXZLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33NO4S/c1-3-33(37)40-19-7-5-4-6-8-24-22-35(2,36-23-24)30-15-13-25(14-16-30)31-17-18-32(41-31)28-11-9-27-21-29(34(38)39)12-10-26(27)20-28/h3,9-18,20-23H,1,4-8,19H2,2H3,(H,38,39).

What are the key properties of 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid?

6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid has a molecular weight of 563.72 g/mol, XLogP of 8.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[2-methyl-4-(6-prop-2-enoyloxyhexyl)pyrrol-2-yl]phenyl]thiophen-2-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 91166249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).