2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one

C108H142Cl2N6O23P2 — CID 164965932

IUPAC2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one
SMILESCC(=O)CC(CO)CO.CC(=O)ON1C(=O)CCC1=O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(CO)CC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(COP(OCCC#N)N(C(C)C)C(C)C)CC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.NC(CO)CO.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C
InChIInChI=1S/C36H47N2O6P.C27H30O5.C21H19ClO2.C9H18ClN2OP.C6H7NO4.C6H12O3.C3H9NO2/c1-27(2)38(28(3)4)45(43-23-11-22-37)44-26-30(24-29(5)39)25-42-36(31-12-9-8-10-13-31,32-14-18-34(40-6)19-15-32)33-16-20-35(41-7)21-17-33;1-20(29)17-21(18-28)19-32-27(22-7-5-4-6-8-22,23-9-13-25(30-2)14-10-23)24-11-15-26(31-3)16-12-24;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-8(2)12(9(3)4)14(10)13-7-6-11-5;1-4(8)11-7-5(9)2-3-6(7)10;1-5(9)2-6(3-7)4-8;4-3(1-5)2-6/h8-10,12-21,27-28,30H,11,23-26H2,1-7H3;4-16,21,28H,17-19H2,1-3H3;3-15H,1-2H3;8-9H,6-7H2,1-4H3;2-3H2,1H3;6-8H,2-4H2,1H3;3,5-6H,1-2,4H2
InChIKeyCMCGHWUWMDFMKS-UHFFFAOYSA-N
MW2025.20 g/mol
LogP18.72
Rot. Bonds48

About 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one

2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one (PubChem CID 164965932) has the molecular formula C108H142Cl2N6O23P2 and a molecular weight of 2025.20 g/mol. Its IUPAC name is 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one.

Molecular Properties

Compound Name2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one
PubChem CID164965932
Molecular FormulaC108H142Cl2N6O23P2
Molecular Weight2025.20 g/mol
Exact Mass2022.90
IUPAC Name2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one
SMILESCC(=O)CC(CO)CO.CC(=O)ON1C(=O)CCC1=O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(CO)CC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(COP(OCCC#N)N(C(C)C)C(C)C)CC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.NC(CO)CO.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C
InChIInChI=1S/C36H47N2O6P.C27H30O5.C21H19ClO2.C9H18ClN2OP.C6H7NO4.C6H12O3.C3H9NO2/c1-27(2)38(28(3)4)45(43-23-11-22-37)44-26-30(24-29(5)39)25-42-36(31-12-9-8-10-13-31,32-14-18-34(40-6)19-15-32)33-16-20-35(41-7)21-17-33;1-20(29)17-21(18-28)19-32-27(22-7-5-4-6-8-22,23-9-13-25(30-2)14-10-23)24-11-15-26(31-3)16-12-24;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-8(2)12(9(3)4)14(10)13-7-6-11-5;1-4(8)11-7-5(9)2-3-6(7)10;1-5(9)2-6(3-7)4-8;4-3(1-5)2-6/h8-10,12-21,27-28,30H,11,23-26H2,1-7H3;4-16,21,28H,17-19H2,1-3H3;3-15H,1-2H3;8-9H,6-7H2,1-4H3;2-3H2,1H3;6-8H,2-4H2,1H3;3,5-6H,1-2,4H2
InChIKeyCMCGHWUWMDFMKS-UHFFFAOYSA-N
XLogP18.72
TPSA378.22 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002025.20
LogP ≤ 518.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one?
The IUPAC name of 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one (CID 164965932) is 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one.
What is the SMILES notation for 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one?
The canonical SMILES for 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one is CC(=O)CC(CO)CO.CC(=O)ON1C(=O)CCC1=O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(CO)CC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC(COP(OCCC#N)N(C(C)C)C(C)C)CC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.NC(CO)CO.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C.
What is the InChIKey of 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one?
The InChIKey is CMCGHWUWMDFMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N2O6P.C27H30O5.C21H19ClO2.C9H18ClN2OP.C6H7NO4.C6H12O3.C3H9NO2/c1-27(2)38(28(3)4)45(43-23-11-22-37)44-26-30(24-29(5)39)25-42-36(31-12-9-8-10-13-31,32-14-18-34(40-6)19-15-32)33-16-20-35(41-7)21-17-33;1-20(29)17-21(18-28)19-32-27(22-7-5-4-6-8-22,23-9-13-25(30-2)14-10-23)24-11-15-26(31-3)16-12-24;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-8(2)12(9(3)4)14(10)13-7-6-11-5;1-4(8)11-7-5(9)2-3-6(7)10;1-5(9)2-6(3-7)4-8;4-3(1-5)2-6/h8-10,12-21,27-28,30H,11,23-26H2,1-7H3;4-16,21,28H,17-19H2,1-3H3;3-15H,1-2H3;8-9H,6-7H2,1-4H3;2-3H2,1H3;6-8H,2-4H2,1H3;3,5-6H,1-2,4H2.
What are the key properties of 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one?
2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one has a molecular weight of 2025.20 g/mol, XLogP of 18.72, 48 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropane-1,3-diol;4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxypentan-2-one;3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-oxopentoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[chloro(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;(2,5-dioxopyrrolidin-1-yl) acetate;5-hydroxy-4-(hydroxymethyl)pentan-2-one is sourced from PubChem (CID 164965932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).