2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate

C122H165F9N14O49P6 — CID 164964775

About 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate

2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate (PubChem CID 164964775) has the molecular formula C122H165F9N14O49P6 and a molecular weight of 2968.54 g/mol. Its IUPAC name is 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate
• PubChem CID: 164964775
• Molecular Formula: C122H165F9N14O49P6
• Molecular Weight: 2968.54 g/mol
• Exact Mass: 2966.91
• IUPAC Name: 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate
• SMILES: CC(=O)c1ccc(OC(C)C)cc1N.CC(C)C(=O)ON1C(=O)CCC1=O.CC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)C(=O)Oc1c(F)c(F)cc(F)c1F.CC(C)NC(=O)ON1C(=O)CCC1=O.CC(C)Oc1ccc(C(=O)c2ccccc2)c(N)c1.CC(C)Oc1ccc(C=O)c(N)c1.Cc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCC(C)C)C(OP(=O)(O)O)C1O.Cc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(C)C)C(OP(=O)(O)O)C1O
• InChI: InChI=1S/C26H43N4O16P3.C23H39N4O15P3.C16H17NO2.C11H15NO2.C10H7F5O2.C10H8F4O2.C10H13NO2.C8H12N2O4.C8H11NO4/c1-15(2)9-10-17(31)7-6-8-18(32)23(34)26(4,5)12-43-49(40,41)46-48(38,39)42-11-19-22(45-47(35,36)37)21(33)25(44-19)30-14-29-20-16(3)27-13-28-24(20)30;1-13(2)7-6-8-15(28)20(30)23(4,5)10-39-45(36,37)42-44(34,35)38-9-16-19(41-43(31,32)33)18(29)22(40-16)27-12-26-17-14(3)24-11-25-21(17)27;1-11(2)19-13-8-9-14(15(17)10-13)16(18)12-6-4-3-5-7-12;1-7(2)14-9-4-5-10(8(3)13)11(12)6-9;1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15;1-4(2)10(15)16-9-7(13)5(11)3-6(12)8(9)14;1-7(2)13-9-4-3-8(6-12)10(11)5-9;1-5(2)9-8(13)14-10-6(11)3-4-7(10)12;1-5(2)8(12)13-9-6(10)3-4-7(9)11/h13-15,19,21-23,25,33-34H,6-12H2,1-5H3,(H,38,39)(H,40,41)(H2,35,36,37);11-13,16,18-20,22,29-30H,6-10H2,1-5H3,(H,34,35)(H,36,37)(H2,31,32,33);3-11H,17H2,1-2H3;4-7H,12H2,1-3H3;3H,1-2H3;3-4H,1-2H3;3-7H,11H2,1-2H3;5H,3-4H2,1-2H3,(H,9,13);5H,3-4H2,1-2H3
• InChIKey: CIDPVLCPKLGATM-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 924.84 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 55
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2968.54
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate?

The IUPAC name of 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate (CID 164964775) is 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate.

What is the SMILES notation for 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate?

The canonical SMILES for 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate is CC(=O)c1ccc(OC(C)C)cc1N.CC(C)C(=O)ON1C(=O)CCC1=O.CC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(C)C(=O)Oc1c(F)c(F)cc(F)c1F.CC(C)NC(=O)ON1C(=O)CCC1=O.CC(C)Oc1ccc(C(=O)c2ccccc2)c(N)c1.CC(C)Oc1ccc(C=O)c(N)c1.Cc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCC(C)C)C(OP(=O)(O)O)C1O.Cc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(C)C)C(OP(=O)(O)O)C1O.

What is the InChIKey of 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate?

The InChIKey is CIDPVLCPKLGATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N4O16P3.C23H39N4O15P3.C16H17NO2.C11H15NO2.C10H7F5O2.C10H8F4O2.C10H13NO2.C8H12N2O4.C8H11NO4/c1-15(2)9-10-17(31)7-6-8-18(32)23(34)26(4,5)12-43-49(40,41)46-48(38,39)42-11-19-22(45-47(35,36)37)21(33)25(44-19)30-14-29-20-16(3)27-13-28-24(20)30;1-13(2)7-6-8-15(28)20(30)23(4,5)10-39-45(36,37)42-44(34,35)38-9-16-19(41-43(31,32)33)18(29)22(40-16)27-12-26-17-14(3)24-11-25-21(17)27;1-11(2)19-13-8-9-14(15(17)10-13)16(18)12-6-4-3-5-7-12;1-7(2)14-9-4-5-10(8(3)13)11(12)6-9;1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15;1-4(2)10(15)16-9-7(13)5(11)3-6(12)8(9)14;1-7(2)13-9-4-3-8(6-12)10(11)5-9;1-5(2)9-8(13)14-10-6(11)3-4-7(10)12;1-5(2)8(12)13-9-6(10)3-4-7(9)11/h13-15,19,21-23,25,33-34H,6-12H2,1-5H3,(H,38,39)(H,40,41)(H2,35,36,37);11-13,16,18-20,22,29-30H,6-10H2,1-5H3,(H,34,35)(H,36,37)(H2,31,32,33);3-11H,17H2,1-2H3;4-7H,12H2,1-3H3;3H,1-2H3;3-4H,1-2H3;3-7H,11H2,1-2H3;5H,3-4H2,1-2H3,(H,9,13);5H,3-4H2,1-2H3.

What are the key properties of 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate?

2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate has a molecular weight of 2968.54 g/mol, XLogP of 17.75, 55 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-propan-2-yloxybenzaldehyde;1-(2-amino-4-propan-2-yloxyphenyl)ethanone;(2-amino-4-propan-2-yloxyphenyl)-phenylmethanone;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate;(2,5-dioxopyrrolidin-1-yl) N-propan-2-ylcarbamate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,11-trimethyl-4,8-dioxododecyl) hydrogen phosphate;[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] (3-hydroxy-2,2,8-trimethyl-4-oxononyl) hydrogen phosphate;(2,3,4,5,6-pentafluorophenyl) 2-methylpropanoate;(2,3,5,6-tetrafluorophenyl) 2-methylpropanoate is sourced from PubChem (CID 164964775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).