3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid

C26H34FNO4S — CID 143276159

About 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276159) has the molecular formula C26H34FNO4S and a molecular weight of 475.63 g/mol. Its IUPAC name is 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 143276159
• Molecular Formula: C26H34FNO4S
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.22
• IUPAC Name: 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: C/C=C(\C=C/C(C)C1=CCC(CF)C=C1)OCC(CC)c1ccc(C(=O)NCCC(=O)O)s1
• InChI: InChI=1S/C26H34FNO4S/c1-4-20(23-12-13-24(33-23)26(31)28-15-14-25(29)30)17-32-22(5-2)11-6-18(3)21-9-7-19(16-27)8-10-21/h5-7,9-13,18-20H,4,8,14-17H2,1-3H3,(H,28,31)(H,29,30)/b11-6-,22-5+
• InChIKey: TTZFLDVSSAFUOY-IOVOWFOESA-N
• XLogP: 6.03
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276159) is 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid is C/C=C(\C=C/C(C)C1=CCC(CF)C=C1)OCC(CC)c1ccc(C(=O)NCCC(=O)O)s1.

What is the InChIKey of 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is TTZFLDVSSAFUOY-IOVOWFOESA-N. The full InChI is InChI=1S/C26H34FNO4S/c1-4-20(23-12-13-24(33-23)26(31)28-15-14-25(29)30)17-32-22(5-2)11-6-18(3)21-9-7-19(16-27)8-10-21/h5-7,9-13,18-20H,4,8,14-17H2,1-3H3,(H,28,31)(H,29,30)/b11-6-,22-5+.

What are the key properties of 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 475.63 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).