4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide

C115H110Cl3FN20O17 — CID 172965855

About 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide

4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide (PubChem CID 172965855) has the molecular formula C115H110Cl3FN20O17 and a molecular weight of 2169.62 g/mol. Its IUPAC name is 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
• PubChem CID: 172965855
• Molecular Formula: C115H110Cl3FN20O17
• Molecular Weight: 2169.62 g/mol
• Exact Mass: 2166.74
• IUPAC Name: 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide
• SMILES: CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O.COc1ccc(C2CNC(=O)NC2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.COc1ccc([C@@]2(C#N)CCC[C@H](c3nc(C)no3)C2)cc1OC1CCCC1.O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12.O=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)cc(/C=N/O)c2O)c1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1
• InChI: InChI=1S/C22H14Cl2FN3O3.C22H27N3O3.C20H16N2O4.C19H16N6O2.C18H24N2O3.C14H13ClN4O2/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19;1-15-24-21(28-25-15)16-6-5-11-22(13-16,14-23)17-9-10-19(26-2)20(12-17)27-18-7-3-4-8-18;23-20-17(13-21-24)10-15(9-14-5-2-1-3-6-14)11-19(20)16-7-4-8-18(12-16)22(25)26;26-25(27)14-7-2-6-13(11-14)17-18-15(8-3-9-20-18)19-22-21-16(24(19)23-17)10-12-4-1-5-12;1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11;1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h1-9,11,29H,10H2,(H,26,27,31);9-10,12,16,18H,3-8,11,13H2,1-2H3;1-8,10-13,23-24H,9H2;2-3,6-9,11-12H,1,4-5,10H2;4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21);3-6,8H,2,7H2,1H3,(H,16,17)/b;;21-13+;;;/t;16-,22-;;;11-,13+,16+;/m.0..1./s1
• InChIKey: BZQCLRBVPZZRHL-DGFXTYLRSA-N
• XLogP: 22.44
• TPSA: 492.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.62
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?

The IUPAC name of 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide (CID 172965855) is 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide.

What is the SMILES notation for 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?

The canonical SMILES for 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide is CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O.COc1ccc(C2CNC(=O)NC2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.COc1ccc([C@@]2(C#N)CCC[C@H](c3nc(C)no3)C2)cc1OC1CCCC1.O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12.O=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)cc(/C=N/O)c2O)c1.O=[N+]([O-])c1cccc(-c2nn3c(CC4CCC4)nnc3c3cccnc23)c1.

What is the InChIKey of 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?

The InChIKey is BZQCLRBVPZZRHL-DGFXTYLRSA-N. The full InChI is InChI=1S/C22H14Cl2FN3O3.C22H27N3O3.C20H16N2O4.C19H16N6O2.C18H24N2O3.C14H13ClN4O2/c23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19;1-15-24-21(28-25-15)16-6-5-11-22(13-16,14-23)17-9-10-19(26-2)20(12-17)27-18-7-3-4-8-18;23-20-17(13-21-24)10-15(9-14-5-2-1-3-6-14)11-19(20)16-7-4-8-18(12-16)22(25)26;26-25(27)14-7-2-6-13(11-14)17-18-15(8-3-9-20-18)19-22-21-16(24(19)23-17)10-12-4-1-5-12;1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11;1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h1-9,11,29H,10H2,(H,26,27,31);9-10,12,16,18H,3-8,11,13H2,1-2H3;1-8,10-13,23-24H,9H2;2-3,6-9,11-12H,1,4-5,10H2;4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21);3-6,8H,2,7H2,1H3,(H,16,17)/b;;21-13+;;;/t;16-,22-;;;11-,13+,16+;/m.0..1./s1.

What are the key properties of 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide?

4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide has a molecular weight of 2169.62 g/mol, XLogP of 22.44, 26 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-[(E)-hydroxyiminomethyl]-6-(3-nitrophenyl)phenol;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;5-(cyclobutylmethyl)-8-(3-nitrophenyl)-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 172965855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).