[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate

C23H21FO5 — CID 78236614

About [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate (PubChem CID 78236614) has the molecular formula C23H21FO5 and a molecular weight of 396.41 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
• PubChem CID: 78236614
• Molecular Formula: C23H21FO5
• Molecular Weight: 396.41 g/mol
• Exact Mass: 396.14
• IUPAC Name: [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
• SMILES: COc1ccccc1C1=COC2CC(OC(=O)c3ccc(F)cc3)CCC2C1=O
• InChI: InChI=1S/C23H21FO5/c1-27-20-5-3-2-4-17(20)19-13-28-21-12-16(10-11-18(21)22(19)25)29-23(26)14-6-8-15(24)9-7-14/h2-9,13,16,18,21H,10-12H2,1H3
• InChIKey: RGTGVMKTHFCVGH-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.41
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?

The IUPAC name of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate (CID 78236614) is [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate.

What is the SMILES notation for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?

The canonical SMILES for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate is COc1ccccc1C1=COC2CC(OC(=O)c3ccc(F)cc3)CCC2C1=O.

What is the InChIKey of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?

The InChIKey is RGTGVMKTHFCVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO5/c1-27-20-5-3-2-4-17(20)19-13-28-21-12-16(10-11-18(21)22(19)25)29-23(26)14-6-8-15(24)9-7-14/h2-9,13,16,18,21H,10-12H2,1H3.

What are the key properties of [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate?

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate has a molecular weight of 396.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate is sourced from PubChem (CID 78236614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).