3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)

C31H36F3NO16 — CID 163355285

About 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)

3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid) (PubChem CID 163355285) has the molecular formula C31H36F3NO16 and a molecular weight of 735.61 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid).

Molecular Properties

• Compound Name: 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)
• PubChem CID: 163355285
• Molecular Formula: C31H36F3NO16
• Molecular Weight: 735.61 g/mol
• Exact Mass: 735.20
• IUPAC Name: 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)
• SMILES: CN(C)Cc1c(O)ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc12.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C23H24F3NO4.2C4H6O6/c1-22(2,3)13-6-8-14(9-7-13)30-20-18(29)15-10-11-17(28)16(12-27(4)5)19(15)31-21(20)23(24,25)26;2*5-1(3(7)8)2(6)4(9)10/h6-11,28H,12H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: DECIRBHRAQYCDX-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 293.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.61
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)?

The IUPAC name of 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid) (CID 163355285) is 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid).

What is the SMILES notation for 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)?

The canonical SMILES for 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid) is CN(C)Cc1c(O)ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc12.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)?

The InChIKey is DECIRBHRAQYCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4.2C4H6O6/c1-22(2,3)13-6-8-14(9-7-13)30-20-18(29)15-10-11-17(28)16(12-27(4)5)19(15)31-21(20)23(24,25)26;2*5-1(3(7)8)2(6)4(9)10/h6-11,28H,12H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid)?

3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid) has a molecular weight of 735.61 g/mol, XLogP of 1.42, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenoxy)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;bis(2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 163355285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).