3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid

C29H34FNO5 — CID 67715978

About 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid

3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid (PubChem CID 67715978) has the molecular formula C29H34FNO5 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid
• PubChem CID: 67715978
• Molecular Formula: C29H34FNO5
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1cnc(C(=O)O)c(OCc2ccc(F)cc2)c1
• InChI: InChI=1S/C29H34FNO5/c1-20(2)7-5-8-21(3)9-6-10-22(4)15-16-35-29(34)24-17-26(27(28(32)33)31-18-24)36-19-23-11-13-25(30)14-12-23/h7,9,11-15,17-18H,5-6,8,10,16,19H2,1-4H3,(H,32,33)
• InChIKey: BDXNRPRFVBZGQR-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid?

The IUPAC name of 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid (CID 67715978) is 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid?

The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid is CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1cnc(C(=O)O)c(OCc2ccc(F)cc2)c1.

What is the InChIKey of 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid?

The InChIKey is BDXNRPRFVBZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO5/c1-20(2)7-5-8-21(3)9-6-10-22(4)15-16-35-29(34)24-17-26(27(28(32)33)31-18-24)36-19-23-11-13-25(30)14-12-23/h7,9,11-15,17-18H,5-6,8,10,16,19H2,1-4H3,(H,32,33).

What are the key properties of 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid?

3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid has a molecular weight of 495.59 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methoxy]-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 67715978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).