ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate

C117H139Cl2F5N10O22 — CID 159584903

IUPACethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate
SMILESCCOC(=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(F)cc1Cl.CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C26H32N2O2.C25H31N3O2.C16H20ClNO4.C16H20FNO4.C16H22FNO2.C9H7ClFNO4.C9H7F2NO4/c1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;2*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;2*1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;2*9-11H,2-8H2,1H3;9-11H,2-8,18H2,1H3;2*3-4H,2H2,1H3
InChIKeyMJMJNRCYQAHUAY-UHFFFAOYSA-N
MW2203.34 g/mol
LogP27.56
Rot. Bonds34

About ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate

ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate (PubChem CID 159584903) has the molecular formula C117H139Cl2F5N10O22 and a molecular weight of 2203.34 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate
PubChem CID159584903
Molecular FormulaC117H139Cl2F5N10O22
Molecular Weight2203.34 g/mol
Exact Mass2200.94
IUPAC Nameethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate
SMILESCCOC(=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(F)cc1Cl.CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1
InChIInChI=1S/C26H32N2O2.C25H31N3O2.C16H20ClNO4.C16H20FNO4.C16H22FNO2.C9H7ClFNO4.C9H7F2NO4/c1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;2*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;2*1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;2*9-11H,2-8H2,1H3;9-11H,2-8,18H2,1H3;2*3-4H,2H2,1H3
InChIKeyMJMJNRCYQAHUAY-UHFFFAOYSA-N
XLogP27.56
TPSA445.41 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.34
LogP ≤ 527.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

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-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-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-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
The IUPAC name of ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate (CID 159584903) is ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate.
What is the SMILES notation for ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
The canonical SMILES for ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate is 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(F)cc1Cl.CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1F.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.
What is the InChIKey of ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
The InChIKey is MJMJNRCYQAHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2.C25H31N3O2.C16H20ClNO4.C16H20FNO4.C16H22FNO2.C9H7ClFNO4.C9H7F2NO4/c1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;2*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;2*1-2-16-9(13)5-3-8(12(14)15)7(11)4-6(5)10/h3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;2*9-11H,2-8H2,1H3;9-11H,2-8,18H2,1H3;2*3-4H,2H2,1H3.
What are the key properties of ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate?
ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate has a molecular weight of 2203.34 g/mol, XLogP of 27.56, 34 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 5-amino-4-(cyclohexylmethyl)-2-fluorobenzoate;ethyl 2-chloro-4-(cyclohexylmethyl)-5-nitrobenzoate;ethyl 2-chloro-4-fluoro-5-nitrobenzoate;ethyl 4-(cyclohexylmethyl)-2-fluoro-5-nitrobenzoate;ethyl 2,4-difluoro-5-nitrobenzoate is sourced from PubChem (CID 159584903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).