2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane

C51H63Cl2N2O13P — CID 159655946

About 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane

2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane (PubChem CID 159655946) has the molecular formula C51H63Cl2N2O13P and a molecular weight of 1013.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane
• PubChem CID: 159655946
• Molecular Formula: C51H63Cl2N2O13P
• Molecular Weight: 1013.95 g/mol
• Exact Mass: 1012.34
• IUPAC Name: 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane
• SMILES: C.C.CCOP(=O)(CCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1)OCC.COc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1[C@H]1CCN(C)C[C@H]1O
• InChI: InChI=1S/C26H31ClNO8P.C23H24ClNO5.2CH4/c1-3-34-37(33,35-4-2)12-11-28-10-9-17(22(32)15-28)24-19(29)13-20(30)25-21(31)14-23(36-26(24)25)16-7-5-6-8-18(16)27;1-25-9-8-14(17(27)12-25)21-19(28-2)11-20(29-3)22-16(26)10-18(30-23(21)22)13-6-4-5-7-15(13)24;;/h5-8,13-14,17,22,29-30,32H,3-4,9-12,15H2,1-2H3;4-7,10-11,14,17,27H,8-9,12H2,1-3H3;2*1H4/t17-,22+;14-,17+;;/m00../s1
• InChIKey: MSEGMFAVFZJJKX-DXXMQBMSSA-N
• XLogP: 10.12
• TPSA: 201.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.95
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane?

The IUPAC name of 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane (CID 159655946) is 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane.

What is the SMILES notation for 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane?

The canonical SMILES for 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane is C.C.CCOP(=O)(CCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1)OCC.COc1cc(OC)c2c(=O)cc(-c3ccccc3Cl)oc2c1[C@H]1CCN(C)C[C@H]1O.

What is the InChIKey of 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane?

The InChIKey is MSEGMFAVFZJJKX-DXXMQBMSSA-N. The full InChI is InChI=1S/C26H31ClNO8P.C23H24ClNO5.2CH4/c1-3-34-37(33,35-4-2)12-11-28-10-9-17(22(32)15-28)24-19(29)13-20(30)25-21(31)14-23(36-26(24)25)16-7-5-6-8-18(16)27;1-25-9-8-14(17(27)12-25)21-19(28-2)11-20(29-3)22-16(26)10-18(30-23(21)22)13-6-4-5-7-15(13)24;;/h5-8,13-14,17,22,29-30,32H,3-4,9-12,15H2,1-2H3;4-7,10-11,14,17,27H,8-9,12H2,1-3H3;2*1H4/t17-,22+;14-,17+;;/m00../s1.

What are the key properties of 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane?

2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane has a molecular weight of 1013.95 g/mol, XLogP of 10.12, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-8-[(3S,4R)-1-(2-diethoxyphosphorylethyl)-3-hydroxypiperidin-4-yl]-5,7-dihydroxychromen-4-one;2-(2-chlorophenyl)-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-5,7-dimethoxychromen-4-one;methane is sourced from PubChem (CID 159655946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).