ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

C24H19F3O7 — CID 122370110

About ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (PubChem CID 122370110) has the molecular formula C24H19F3O7 and a molecular weight of 476.40 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
• PubChem CID: 122370110
• Molecular Formula: C24H19F3O7
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.11
• IUPAC Name: ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H](c2cccc(OC)c2)C2=C(O[C@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C24H19F3O7/c1-3-33-22(30)18-16(12-7-6-8-13(11-12)32-2)17-19(28)14-9-4-5-10-15(14)20(29)21(17)34-23(18,31)24(25,26)27/h4-11,16,18,31H,3H2,1-2H3/t16-,18-,23+/m1/s1
• InChIKey: OLYLPXOYXYQLJK-UQNRQAKVSA-N
• XLogP: 3.57
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?

The IUPAC name of ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (CID 122370110) is ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.

What is the SMILES notation for ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?

The canonical SMILES for ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is CCOC(=O)[C@H]1[C@H](c2cccc(OC)c2)C2=C(O[C@]1(O)C(F)(F)F)C(=O)c1ccccc1C2=O.

What is the InChIKey of ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?

The InChIKey is OLYLPXOYXYQLJK-UQNRQAKVSA-N. The full InChI is InChI=1S/C24H19F3O7/c1-3-33-22(30)18-16(12-7-6-8-13(11-12)32-2)17-19(28)14-9-4-5-10-15(14)20(29)21(17)34-23(18,31)24(25,26)27/h4-11,16,18,31H,3H2,1-2H3/t16-,18-,23+/m1/s1.

What are the key properties of ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?

ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate has a molecular weight of 476.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S,4R)-2-hydroxy-4-(3-methoxyphenyl)-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is sourced from PubChem (CID 122370110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).