2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C78H86Cl3N5O21 — CID 165016206

About 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 165016206) has the molecular formula C78H86Cl3N5O21 and a molecular weight of 1535.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 165016206
• Molecular Formula: C78H86Cl3N5O21
• Molecular Weight: 1535.92 g/mol
• Exact Mass: 1533.49
• IUPAC Name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)C(=O)O[C@@H]1CN(C)CC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@H](N)C(=O)O[C@@H]1CN(C)CC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12.C[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C25H26ClNO6.C24H25ClN2O6.C21H20ClNO5.C8H15NO4/c1-13(2)25(31)33-21-12-27(3)9-8-15(21)22-17(28)10-18(29)23-19(30)11-20(32-24(22)23)14-6-4-5-7-16(14)26;1-12(26)24(31)33-20-11-27(2)8-7-14(20)21-16(28)9-17(29)22-18(30)10-19(32-23(21)22)13-5-3-4-6-15(13)25;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;1-5(6(10)11)9-7(12)13-8(2,3)4/h4-7,10-11,13,15,21,28-29H,8-9,12H2,1-3H3;3-6,9-10,12,14,20,28-29H,7-8,11,26H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;5H,1-4H3,(H,9,12)(H,10,11)/t15-,21+;12-,14-,20+;12-,17+;5-/m0000/s1
• InChIKey: KLOZMEJIYTWWHD-ZIASHMACSA-N
• XLogP: 12.00
• TPSA: 396.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.92
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 165016206) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)C(=O)O[C@@H]1CN(C)CC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@H](N)C(=O)O[C@@H]1CN(C)CC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is KLOZMEJIYTWWHD-ZIASHMACSA-N. The full InChI is InChI=1S/C25H26ClNO6.C24H25ClN2O6.C21H20ClNO5.C8H15NO4/c1-13(2)25(31)33-21-12-27(3)9-8-15(21)22-17(28)10-18(29)23-19(30)11-20(32-24(22)23)14-6-4-5-7-16(14)26;1-12(26)24(31)33-20-11-27(2)8-7-14(20)21-16(28)9-17(29)22-18(30)10-19(32-23(21)22)13-5-3-4-6-15(13)25;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;1-5(6(10)11)9-7(12)13-8(2,3)4/h4-7,10-11,13,15,21,28-29H,8-9,12H2,1-3H3;3-6,9-10,12,14,20,28-29H,7-8,11,26H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;5H,1-4H3,(H,9,12)(H,10,11)/t15-,21+;12-,14-,20+;12-,17+;5-/m0000/s1.

What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1535.92 g/mol, XLogP of 12.00, 12 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (2S)-2-aminopropanoate;[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-methylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 165016206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).