3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane

C124H115FIN17O24 — CID 158244749

About 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane

3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane (PubChem CID 158244749) has the molecular formula C124H115FIN17O24 and a molecular weight of 2374.29 g/mol. Its IUPAC name is 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane.

Molecular Properties

• Compound Name: 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane
• PubChem CID: 158244749
• Molecular Formula: C124H115FIN17O24
• Molecular Weight: 2374.29 g/mol
• Exact Mass: 2372.74
• IUPAC Name: 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane
• SMILES: CCO.COC(OC)OC.Nc1cc(C(=O)O)ccc1Nc1cccc(O)c1.Nc1cccc(OCc2ccccc2)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(O)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCCc2c[nH]c3ccccc23)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(O)c1.[2H]CI
• InChI: InChI=1S/C30H25N5O2.C20H16N4O2.C20H16N2O5.C14H10N2O3.C13H12N2O3.C13H13NO.C7H4FNO4.C4H10O3.C2H6O.CH3I/c36-30(33-18-21-5-4-13-31-17-21)22-10-11-29-28(15-22)34-20-35(29)24-6-3-7-25(16-24)37-14-12-23-19-32-27-9-2-1-8-26(23)27;25-17-5-1-4-16(10-17)24-13-23-18-9-15(6-7-19(18)24)20(26)22-12-14-3-2-8-21-11-14;23-20(24)15-9-10-18(19(11-15)22(25)26)21-16-7-4-8-17(12-16)27-13-14-5-2-1-3-6-14;17-11-3-1-2-10(7-11)16-8-15-12-6-9(14(18)19)4-5-13(12)16;14-11-6-8(13(17)18)4-5-12(11)15-9-2-1-3-10(16)7-9;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-4(6-2)7-3;1-2-3;1-2/h1-11,13,15-17,19-20,32H,12,14,18H2,(H,33,36);1-11,13,25H,12H2,(H,22,26);1-12,21H,13H2,(H,23,24);1-8,17H,(H,18,19);1-7,15-16H,14H2,(H,17,18);1-9H,10,14H2;1-3H,(H,10,11);4H,1-3H3;3H,2H2,1H3;1H3/i;;;;;;;;;1D
• InChIKey: GFZFCXUXPLCAKQ-FZKYESRFSA-N
• XLogP: 23.51
• TPSA: 601.11 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.29
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane?

The IUPAC name of 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane (CID 158244749) is 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane.

What is the SMILES notation for 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane?

The canonical SMILES for 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane is CCO.COC(OC)OC.Nc1cc(C(=O)O)ccc1Nc1cccc(O)c1.Nc1cccc(OCc2ccccc2)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(O)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OCCc2c[nH]c3ccccc23)c1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1cccc(O)c1.[2H]CI.

What is the InChIKey of 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane?

The InChIKey is GFZFCXUXPLCAKQ-FZKYESRFSA-N. The full InChI is InChI=1S/C30H25N5O2.C20H16N4O2.C20H16N2O5.C14H10N2O3.C13H12N2O3.C13H13NO.C7H4FNO4.C4H10O3.C2H6O.CH3I/c36-30(33-18-21-5-4-13-31-17-21)22-10-11-29-28(15-22)34-20-35(29)24-6-3-7-25(16-24)37-14-12-23-19-32-27-9-2-1-8-26(23)27;25-17-5-1-4-16(10-17)24-13-23-18-9-15(6-7-19(18)24)20(26)22-12-14-3-2-8-21-11-14;23-20(24)15-9-10-18(19(11-15)22(25)26)21-16-7-4-8-17(12-16)27-13-14-5-2-1-3-6-14;17-11-3-1-2-10(7-11)16-8-15-12-6-9(14(18)19)4-5-13(12)16;14-11-6-8(13(17)18)4-5-12(11)15-9-2-1-3-10(16)7-9;14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-4(6-2)7-3;1-2-3;1-2/h1-11,13,15-17,19-20,32H,12,14,18H2,(H,33,36);1-11,13,25H,12H2,(H,22,26);1-12,21H,13H2,(H,23,24);1-8,17H,(H,18,19);1-7,15-16H,14H2,(H,17,18);1-9H,10,14H2;1-3H,(H,10,11);4H,1-3H3;3H,2H2,1H3;1H3/i;;;;;;;;;1D.

What are the key properties of 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane?

3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane has a molecular weight of 2374.29 g/mol, XLogP of 23.51, 32 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(3-hydroxyanilino)benzoic acid;deuterio(iodo)methane;ethanol;4-fluoro-3-nitrobenzoic acid;1-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid;1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-[2-(1H-indol-3-yl)ethoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;3-nitro-4-(3-phenylmethoxyanilino)benzoic acid;3-phenylmethoxyaniline;trimethoxymethane is sourced from PubChem (CID 158244749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).