2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate

C108H102F5N27O31 — CID 165091034

IUPAC2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate
SMILESC=C(C)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.C=C(C)OCCN(CCC#N)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.CCN(CC(=O)OC)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.CF.COC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H24FN5O6.C24H20N6O6.C20H19FN6O5.C20H20FN5O8.C17H16FN5O6.CH3F/c1-18(2)17-38-26(33)12-13-30(16-19-6-4-3-5-7-19)21-10-8-20(9-11-21)28-29-23-14-22(27)24(31(34)35)15-25(23)32(36)37;25-13-4-14-28(15-16-36-24(31)18-5-2-1-3-6-18)20-9-7-19(8-10-20)26-27-22-12-11-21(29(32)33)17-23(22)30(34)35;1-14(2)32-11-10-25(9-3-8-22)16-6-4-15(5-7-16)23-24-18-12-17(21)19(26(28)29)13-20(18)27(30)31;1-33-19(27)7-9-24(10-8-20(28)34-2)14-5-3-13(4-6-14)22-23-16-11-15(21)17(25(29)30)12-18(16)26(31)32;1-3-21(10-17(24)29-2)12-6-4-11(5-7-12)19-20-14-8-13(18)15(22(25)26)9-16(14)23(27)28;1-2/h3-11,14-15H,1,12-13,16-17H2,2H3;1-3,5-12,17H,4,14-16H2;4-7,12-13H,1,3,9-11H2,2H3;3-6,11-12H,7-10H2,1-2H3;4-9H,3,10H2,1-2H3;1H3/b29-28+;27-26+;24-23+;23-22+;20-19+;
InChIKeyWSBJZEYAQZQXHZ-VKMAABGJSA-N
MW2369.15 g/mol
LogP26.03
Rot. Bonds53

About 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate

2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate (PubChem CID 165091034) has the molecular formula C108H102F5N27O31 and a molecular weight of 2369.15 g/mol. Its IUPAC name is 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate.

Molecular Properties

Compound Name2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate
PubChem CID165091034
Molecular FormulaC108H102F5N27O31
Molecular Weight2369.15 g/mol
Exact Mass2367.72
IUPAC Name2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate
SMILESC=C(C)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.C=C(C)OCCN(CCC#N)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.CCN(CC(=O)OC)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.CF.COC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H24FN5O6.C24H20N6O6.C20H19FN6O5.C20H20FN5O8.C17H16FN5O6.CH3F/c1-18(2)17-38-26(33)12-13-30(16-19-6-4-3-5-7-19)21-10-8-20(9-11-21)28-29-23-14-22(27)24(31(34)35)15-25(23)32(36)37;25-13-4-14-28(15-16-36-24(31)18-5-2-1-3-6-18)20-9-7-19(8-10-20)26-27-22-12-11-21(29(32)33)17-23(22)30(34)35;1-14(2)32-11-10-25(9-3-8-22)16-6-4-15(5-7-16)23-24-18-12-17(21)19(26(28)29)13-20(18)27(30)31;1-33-19(27)7-9-24(10-8-20(28)34-2)14-5-3-13(4-6-14)22-23-16-11-15(21)17(25(29)30)12-18(16)26(31)32;1-3-21(10-17(24)29-2)12-6-4-11(5-7-12)19-20-14-8-13(18)15(22(25)26)9-16(14)23(27)28;1-2/h3-11,14-15H,1,12-13,16-17H2,2H3;1-3,5-12,17H,4,14-16H2;4-7,12-13H,1,3,9-11H2,2H3;3-6,11-12H,7-10H2,1-2H3;4-9H,3,10H2,1-2H3;1H3/b29-28+;27-26+;24-23+;23-22+;20-19+;
InChIKeyWSBJZEYAQZQXHZ-VKMAABGJSA-N
XLogP26.03
TPSA759.51 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds53
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002369.15
LogP ≤ 526.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate with MolForge

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Related Compounds

2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate
CID 155699002
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate
CID 139213449
2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
CID 102494691
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate?
The IUPAC name of 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate (CID 165091034) is 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate.
What is the SMILES notation for 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate?
The canonical SMILES for 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate is C=C(C)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.C=C(C)OCCN(CCC#N)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.CCN(CC(=O)OC)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.CF.COC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate?
The InChIKey is WSBJZEYAQZQXHZ-VKMAABGJSA-N. The full InChI is InChI=1S/C26H24FN5O6.C24H20N6O6.C20H19FN6O5.C20H20FN5O8.C17H16FN5O6.CH3F/c1-18(2)17-38-26(33)12-13-30(16-19-6-4-3-5-7-19)21-10-8-20(9-11-21)28-29-23-14-22(27)24(31(34)35)15-25(23)32(36)37;25-13-4-14-28(15-16-36-24(31)18-5-2-1-3-6-18)20-9-7-19(8-10-20)26-27-22-12-11-21(29(32)33)17-23(22)30(34)35;1-14(2)32-11-10-25(9-3-8-22)16-6-4-15(5-7-16)23-24-18-12-17(21)19(26(28)29)13-20(18)27(30)31;1-33-19(27)7-9-24(10-8-20(28)34-2)14-5-3-13(4-6-14)22-23-16-11-15(21)17(25(29)30)12-18(16)26(31)32;1-3-21(10-17(24)29-2)12-6-4-11(5-7-12)19-20-14-8-13(18)15(22(25)26)9-16(14)23(27)28;1-2/h3-11,14-15H,1,12-13,16-17H2,2H3;1-3,5-12,17H,4,14-16H2;4-7,12-13H,1,3,9-11H2,2H3;3-6,11-12H,7-10H2,1-2H3;4-9H,3,10H2,1-2H3;1H3/b29-28+;27-26+;24-23+;23-22+;20-19+;.
What are the key properties of 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate?
2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate has a molecular weight of 2369.15 g/mol, XLogP of 26.03, 53 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate is sourced from PubChem (CID 165091034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).