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 2,4-difluoro-5-nitrobenzoate

C117H139Cl4F5N10O26 — CID 159594998

IUPACethyl 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 2,4-difluoro-5-nitrobenzoate
SMILESCCOC(=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)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncn2)c1
InChIInChI=1S/C25H31N3O2.C16H20ClNO4.C16H22ClNO2.C16H20FNO4.C16H22FNO2.C10H10ClNO4.C9H7ClFNO4.C9H7F2NO4/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;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;2*3-4H,2H2,1H3
InChIKeyMKSLYEWRARUGKK-UHFFFAOYSA-N
MW2338.24 g/mol
LogP28.74
Rot. Bonds34

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 2,4-difluoro-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;ethyl 2,4-difluoro-5-nitrobenzoate (PubChem CID 159594998) has the molecular formula C117H139Cl4F5N10O26 and a molecular weight of 2338.24 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;ethyl 2,4-difluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 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 2,4-difluoro-5-nitrobenzoate
PubChem CID159594998
Molecular FormulaC117H139Cl4F5N10O26
Molecular Weight2338.24 g/mol
Exact Mass2334.85
IUPAC Nameethyl 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 2,4-difluoro-5-nitrobenzoate
SMILESCCOC(=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)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccncn2)c1
InChIInChI=1S/C25H31N3O2.C16H20ClNO4.C16H22ClNO2.C16H20FNO4.C16H22FNO2.C10H10ClNO4.C9H7ClFNO4.C9H7F2NO4/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;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;2*3-4H,2H2,1H3
InChIKeyMKSLYEWRARUGKK-UHFFFAOYSA-N
XLogP28.74
TPSA515.95 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.24
LogP ≤ 528.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

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'}

Analyze 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 2,4-difluoro-5-nitrobenzoate with MolForge

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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;ethyl 2,4-difluoro-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;ethyl 2,4-difluoro-5-nitrobenzoate (CID 159594998) 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;ethyl 2,4-difluoro-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;ethyl 2,4-difluoro-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;ethyl 2,4-difluoro-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)c1cc([N+](=O)[O-])c(F)cc1F.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;ethyl 2,4-difluoro-5-nitrobenzoate?
The InChIKey is MKSLYEWRARUGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C16H20ClNO4.C16H22ClNO2.C16H20FNO4.C16H22FNO2.C10H10ClNO4.C9H7ClFNO4.C9H7F2NO4/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;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;2*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 2,4-difluoro-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;ethyl 2,4-difluoro-5-nitrobenzoate has a molecular weight of 2338.24 g/mol, XLogP of 28.74, 34 rotatable bonds, 3 hydrogen bond donors, and 31 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;ethyl 2,4-difluoro-5-nitrobenzoate is sourced from PubChem (CID 159594998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).