[4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate

C30H32FNO6 — CID 67177304

About [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate

[4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate (PubChem CID 67177304) has the molecular formula C30H32FNO6 and a molecular weight of 521.59 g/mol. Its IUPAC name is [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate
• PubChem CID: 67177304
• Molecular Formula: C30H32FNO6
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.22
• IUPAC Name: [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate
• SMILES: COc1cc(OC(=O)c2ccccn2)ccc1C1=C(COc2cc(F)ccc2C)C(C)(O)CC(C)(C)C1O
• InChI: InChI=1S/C30H32FNO6/c1-18-9-10-19(31)14-24(18)37-16-22-26(27(33)29(2,3)17-30(22,4)35)21-12-11-20(15-25(21)36-5)38-28(34)23-8-6-7-13-32-23/h6-15,27,33,35H,16-17H2,1-5H3
• InChIKey: ILZACGMBLQIAFR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate?

The IUPAC name of [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate (CID 67177304) is [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate.

What is the SMILES notation for [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate?

The canonical SMILES for [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate is COc1cc(OC(=O)c2ccccn2)ccc1C1=C(COc2cc(F)ccc2C)C(C)(O)CC(C)(C)C1O.

What is the InChIKey of [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate?

The InChIKey is ILZACGMBLQIAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO6/c1-18-9-10-19(31)14-24(18)37-16-22-26(27(33)29(2,3)17-30(22,4)35)21-12-11-20(15-25(21)36-5)38-28(34)23-8-6-7-13-32-23/h6-15,27,33,35H,16-17H2,1-5H3.

What are the key properties of [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate?

[4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(5-fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate is sourced from PubChem (CID 67177304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).