ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate

C108H132Cl4F3N9O22 — CID 159105820

About ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate

ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate (PubChem CID 159105820) has the molecular formula C108H132Cl4F3N9O22 and a molecular weight of 2107.09 g/mol. Its IUPAC name is ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate.

Molecular Properties

• Compound Name: ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate
• PubChem CID: 159105820
• Molecular Formula: C108H132Cl4F3N9O22
• Molecular Weight: 2107.09 g/mol
• Exact Mass: 2103.82
• IUPAC Name: ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate
• SMILES: CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1F.CCOC(=O)c1cc([N+](=O)[O-])c(CC2CCCCC2)cc1Cl.CCOC(=O)c1cc([N+](=O)[O-])c(CC2CCCCC2)cc1F.CCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncn2)c1
• InChI: InChI=1S/C25H31N3O2.C16H20ClNO4.C16H22ClNO2.C16H20FNO4.C16H22FNO2.C10H10ClNO4.C9H7ClFNO4/c1-2-30-25(29)19-4-3-18(24(13-19)27-14-22-5-6-26-15-28-22)12-23-20-8-16-7-17(10-20)11-21(23)9-16;1-2-22-16(19)13-10-15(18(20)21)12(9-14(13)17)8-11-6-4-3-5-7-11;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11;1-2-22-16(19)13-10-15(18(20)21)12(9-14(13)17)8-11-6-4-3-5-7-11;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11;1-3-16-10(13)7-5-9(12(14)15)8(11)4-6(7)2;1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3;9-11H,2-8H2,1H3;9-11H,2-8,18H2,1H3;9-11H,2-8H2,1H3;9-11H,2-8,18H2,1H3;4-5H,3H2,1-2H3;3-4H,2H2,1H3
• InChIKey: KDWGFGTYYRZAOY-UHFFFAOYSA-N
• XLogP: 26.69
• TPSA: 446.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2107.09
LogP ≤ 5	26.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate?

The IUPAC name of ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate (CID 159105820) is ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate.

What is the SMILES notation for ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate?

The canonical SMILES for ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate is CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1Cl.CCOC(=O)c1cc(N)c(CC2CCCCC2)cc1F.CCOC(=O)c1cc([N+](=O)[O-])c(CC2CCCCC2)cc1Cl.CCOC(=O)c1cc([N+](=O)[O-])c(CC2CCCCC2)cc1F.CCOC(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncn2)c1.

What is the InChIKey of ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate?

The InChIKey is KDWGFGTYYRZAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C16H20ClNO4.C16H22ClNO2.C16H20FNO4.C16H22FNO2.C10H10ClNO4.C9H7ClFNO4/c1-2-30-25(29)19-4-3-18(24(13-19)27-14-22-5-6-26-15-28-22)12-23-20-8-16-7-17(10-20)11-21(23)9-16;1-2-22-16(19)13-10-15(18(20)21)12(9-14(13)17)8-11-6-4-3-5-7-11;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11;1-2-22-16(19)13-10-15(18(20)21)12(9-14(13)17)8-11-6-4-3-5-7-11;1-2-20-16(19)13-10-15(18)12(9-14(13)17)8-11-6-4-3-5-7-11;1-3-16-10(13)7-5-9(12(14)15)8(11)4-6(7)2;1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-6,13,15-17,20-21,23,27H,2,7-12,14H2,1H3;9-11H,2-8H2,1H3;9-11H,2-8,18H2,1H3;9-11H,2-8H2,1H3;9-11H,2-8,18H2,1H3;4-5H,3H2,1-2H3;3-4H,2H2,1H3.

What are the key properties of ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate?

ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate has a molecular weight of 2107.09 g/mol, XLogP of 26.69, 31 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-2-chloro-4-(cyclohexylmethyl)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-chloro-2-methyl-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate is sourced from PubChem (CID 159105820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).