2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid

C90H111Cl4F3N10O23P6S2 — CID 159266745

IUPAC2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid
SMILESCC(C)c1nc(COC(=O)NCCP(=O)(O)Oc2ccccc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.CCCP(=O)(O)O.CCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCOP(=O)(CCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)OCC.NCCP(=O)(O)O.O=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H29Cl2N4O5PS.C26H33Cl2N4O5PS.C16H15F3NO4P.C15H17O3P.C3H9O3P.C2H8NO3P/c1-19(2)26-27(41-24-15-21(29)14-22(30)16-24)34(17-20-8-10-31-11-9-20)25(33-26)18-38-28(35)32-12-13-40(36,37)39-23-6-4-3-5-7-23;1-5-36-38(34,37-6-2)12-11-30-26(33)35-17-23-31-24(18(3)4)25(32(23)16-19-7-9-29-10-8-19)39-22-14-20(27)13-21(28)15-22;17-16(18,19)15(21)20-11-12-25(22,23-13-7-3-1-4-8-13)24-14-9-5-2-6-10-14;1-2-13-19(16,17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;1-2-3-7(4,5)6;3-1-2-7(4,5)6/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,32,35)(H,36,37);7-10,13-15,18H,5-6,11-12,16-17H2,1-4H3,(H,30,33);1-10H,11-12H2,(H,20,21);3-12H,2,13H2,1H3;2-3H2,1H3,(H2,4,5,6);1-3H2,(H2,4,5,6)
InChIKeyKXEYFUPJYDOPNH-UHFFFAOYSA-N
MW2149.71 g/mol
LogP23.26
Rot. Bonds43

About 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid

2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid (PubChem CID 159266745) has the molecular formula C90H111Cl4F3N10O23P6S2 and a molecular weight of 2149.71 g/mol. Its IUPAC name is 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid.

Molecular Properties

Compound Name2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid
PubChem CID159266745
Molecular FormulaC90H111Cl4F3N10O23P6S2
Molecular Weight2149.71 g/mol
Exact Mass2146.44
IUPAC Name2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid
SMILESCC(C)c1nc(COC(=O)NCCP(=O)(O)Oc2ccccc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.CCCP(=O)(O)O.CCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCOP(=O)(CCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)OCC.NCCP(=O)(O)O.O=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H29Cl2N4O5PS.C26H33Cl2N4O5PS.C16H15F3NO4P.C15H17O3P.C3H9O3P.C2H8NO3P/c1-19(2)26-27(41-24-15-21(29)14-22(30)16-24)34(17-20-8-10-31-11-9-20)25(33-26)18-38-28(35)32-12-13-40(36,37)39-23-6-4-3-5-7-23;1-5-36-38(34,37-6-2)12-11-30-26(33)35-17-23-31-24(18(3)4)25(32(23)16-19-7-9-29-10-8-19)39-22-14-20(27)13-21(28)15-22;17-16(18,19)15(21)20-11-12-25(22,23-13-7-3-1-4-8-13)24-14-9-5-2-6-10-14;1-2-13-19(16,17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;1-2-3-7(4,5)6;3-1-2-7(4,5)6/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,32,35)(H,36,37);7-10,13-15,18H,5-6,11-12,16-17H2,1-4H3,(H,30,33);1-10H,11-12H2,(H,20,21);3-12H,2,13H2,1H3;2-3H2,1H3,(H2,4,5,6);1-3H2,(H2,4,5,6)
InChIKeyKXEYFUPJYDOPNH-UHFFFAOYSA-N
XLogP23.26
TPSA461.38 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds43
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002149.71
LogP ≤ 523.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid?
The IUPAC name of 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid (CID 159266745) is 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid.
What is the SMILES notation for 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid?
The canonical SMILES for 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid is CC(C)c1nc(COC(=O)NCCP(=O)(O)Oc2ccccc2)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.CCCP(=O)(O)O.CCCP(=O)(Oc1ccccc1)Oc1ccccc1.CCOP(=O)(CCNC(=O)OCc1nc(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1)OCC.NCCP(=O)(O)O.O=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid?
The InChIKey is KXEYFUPJYDOPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N4O5PS.C26H33Cl2N4O5PS.C16H15F3NO4P.C15H17O3P.C3H9O3P.C2H8NO3P/c1-19(2)26-27(41-24-15-21(29)14-22(30)16-24)34(17-20-8-10-31-11-9-20)25(33-26)18-38-28(35)32-12-13-40(36,37)39-23-6-4-3-5-7-23;1-5-36-38(34,37-6-2)12-11-30-26(33)35-17-23-31-24(18(3)4)25(32(23)16-19-7-9-29-10-8-19)39-22-14-20(27)13-21(28)15-22;17-16(18,19)15(21)20-11-12-25(22,23-13-7-3-1-4-8-13)24-14-9-5-2-6-10-14;1-2-13-19(16,17-14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;1-2-3-7(4,5)6;3-1-2-7(4,5)6/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,32,35)(H,36,37);7-10,13-15,18H,5-6,11-12,16-17H2,1-4H3,(H,30,33);1-10H,11-12H2,(H,20,21);3-12H,2,13H2,1H3;2-3H2,1H3,(H2,4,5,6);1-3H2,(H2,4,5,6).
What are the key properties of 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid?
2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid has a molecular weight of 2149.71 g/mol, XLogP of 23.26, 43 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylphosphonic acid;2-[[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methoxycarbonylamino]ethyl-phenoxyphosphinic acid;[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl N-(2-diethoxyphosphorylethyl)carbamate;N-(2-diphenoxyphosphorylethyl)-2,2,2-trifluoroacetamide;[phenoxy(propyl)phosphoryl]oxybenzene;propylphosphonic acid is sourced from PubChem (CID 159266745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).