2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate

C112H152F7N8O34P3S — CID 158489859

About 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate

2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate (PubChem CID 158489859) has the molecular formula C112H152F7N8O34P3S and a molecular weight of 2412.44 g/mol. Its IUPAC name is 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate
• PubChem CID: 158489859
• Molecular Formula: C112H152F7N8O34P3S
• Molecular Weight: 2412.44 g/mol
• Exact Mass: 2410.92
• IUPAC Name: 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate
• SMILES: CC(=O)c1ccc(OC(C)(C)C)cc1N.CC(C)(C)C(=O)ON1C(=O)CCC1=O.CC(C)(C)CC(=O)ON1C(=O)CCC1=O.CC(C)(C)Oc1ccc(C(=O)c2ccccc2)c(N)c1.CC(C)(C)Oc1ccc(C=O)c(N)c1.Cc1c(F)c(F)c(F)c(OC(=O)C(C)(C)C)c1F.Cc1cc(F)c(F)c(OC(=O)C(C)(C)C)c1F.Cc1ncnc2c1N=CC2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C)C(OP(=O)(O)O)C1O
• InChI: InChI=1S/C29H48N3O16P3S.C17H19NO2.C12H12F4O2.C12H13F3O2.C12H17NO2.C11H15NO2.C10H15NO4.C9H13NO4/c1-17-22-23(32-16-31-17)19(13-30-22)25-24(35)26(47-49(37,38)39)21(46-25)14-44-50(40,41)48-51(42,43)45-15-29(5,6)27(36)20(34)11-7-9-18(33)10-8-12-52-28(2,3)4;1-17(2,3)20-13-9-10-14(15(18)11-13)16(19)12-7-5-4-6-8-12;1-5-6(13)8(15)9(16)10(7(5)14)18-11(17)12(2,3)4;1-6-5-7(13)9(15)10(8(6)14)17-11(16)12(2,3)4;1-8(14)10-6-5-9(7-11(10)13)15-12(2,3)4;1-11(2,3)14-9-5-4-8(7-13)10(12)6-9;1-10(2,3)6-9(14)15-11-7(12)4-5-8(11)13;1-9(2,3)8(13)14-10-6(11)4-5-7(10)12/h13,16,19,21,24-27,35-36H,7-12,14-15H2,1-6H3,(H,40,41)(H,42,43)(H2,37,38,39);4-11H,18H2,1-3H3;1-4H3;5H,1-4H3;5-7H,13H2,1-4H3;4-7H,12H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3
• InChIKey: HIOHINDRTCSKTL-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 627.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2412.44
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?

The IUPAC name of 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate (CID 158489859) is 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate.

What is the SMILES notation for 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?

The canonical SMILES for 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate is CC(=O)c1ccc(OC(C)(C)C)cc1N.CC(C)(C)C(=O)ON1C(=O)CCC1=O.CC(C)(C)CC(=O)ON1C(=O)CCC1=O.CC(C)(C)Oc1ccc(C(=O)c2ccccc2)c(N)c1.CC(C)(C)Oc1ccc(C=O)c(N)c1.Cc1c(F)c(F)c(F)c(OC(=O)C(C)(C)C)c1F.Cc1cc(F)c(F)c(OC(=O)C(C)(C)C)c1F.Cc1ncnc2c1N=CC2C1OC(COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)CCCC(=O)CCCSC(C)(C)C)C(OP(=O)(O)O)C1O.

What is the InChIKey of 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?

The InChIKey is HIOHINDRTCSKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N3O16P3S.C17H19NO2.C12H12F4O2.C12H13F3O2.C12H17NO2.C11H15NO2.C10H15NO4.C9H13NO4/c1-17-22-23(32-16-31-17)19(13-30-22)25-24(35)26(47-49(37,38)39)21(46-25)14-44-50(40,41)48-51(42,43)45-15-29(5,6)27(36)20(34)11-7-9-18(33)10-8-12-52-28(2,3)4;1-17(2,3)20-13-9-10-14(15(18)11-13)16(19)12-7-5-4-6-8-12;1-5-6(13)8(15)9(16)10(7(5)14)18-11(17)12(2,3)4;1-6-5-7(13)9(15)10(8(6)14)17-11(16)12(2,3)4;1-8(14)10-6-5-9(7-11(10)13)15-12(2,3)4;1-11(2,3)14-9-5-4-8(7-13)10(12)6-9;1-10(2,3)6-9(14)15-11-7(12)4-5-8(11)13;1-9(2,3)8(13)14-10-6(11)4-5-7(10)12/h13,16,19,21,24-27,35-36H,7-12,14-15H2,1-6H3,(H,40,41)(H,42,43)(H2,37,38,39);4-11H,18H2,1-3H3;1-4H3;5H,1-4H3;5-7H,13H2,1-4H3;4-7H,12H2,1-3H3;4-6H2,1-3H3;4-5H2,1-3H3.

What are the key properties of 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate?

2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate has a molecular weight of 2412.44 g/mol, XLogP of 20.57, 33 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(2-methylpropan-2-yl)oxy]benzaldehyde;1-[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone;[2-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylmethanone;[(11-tert-butylsulfanyl-3-hydroxy-2,2-dimethyl-4,8-dioxoundecoxy)-hydroxyphosphoryl] [4-hydroxy-5-(4-methyl-7H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate;(2,5-dioxopyrrolidin-1-yl) 3,3-dimethylbutanoate;(2,5-dioxopyrrolidin-1-yl) 2,2-dimethylpropanoate;(2,3,4,6-tetrafluoro-5-methylphenyl) 2,2-dimethylpropanoate;(2,3,6-trifluoro-5-methylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 158489859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).