3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate

C126H118N16O24 — CID 158362303

IUPAC3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)C(CC(C)C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)(CC(C)C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)C(=O)OCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)CC(=O)OCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C73H70N10O14.C33H26N2O6.C20H22N4O4/c1-6-80(63-28-20-59(21-29-63)76-78-61-24-32-65(33-25-61)82(88)89)40-42-94-69(84)51(3)48-73(71(86)96-46-44-92-67-36-14-56(15-37-67)54-10-8-53(50-74)9-11-54,72(87)97-47-45-93-68-38-16-57(17-39-68)55-12-18-58(75-5)19-13-55)49-52(4)70(85)95-43-41-81(7-2)64-30-22-60(23-31-64)77-79-62-26-34-66(35-27-62)83(90)91;1-35-29-12-6-26(7-13-29)28-10-16-31(17-11-28)39-19-21-41-33(37)22-32(36)40-20-18-38-30-14-8-27(9-15-30)25-4-2-24(23-34)3-5-25;1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h8-39,51-52H,6-7,40-49H2,1-4H3;2-17H,18-22H2;5-12H,2,4,13-14H2,1,3H3/b78-76+,79-77+;;22-21+
InChIKeyGTPRCBWDQHWEMO-WPCJQCJNSA-N
MW2240.42 g/mol
LogP27.15
Rot. Bonds55

About 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate

3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate (PubChem CID 158362303) has the molecular formula C126H118N16O24 and a molecular weight of 2240.42 g/mol. Its IUPAC name is 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
PubChem CID158362303
Molecular FormulaC126H118N16O24
Molecular Weight2240.42 g/mol
Exact Mass2238.85
IUPAC Name3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)C(CC(C)C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)(CC(C)C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)C(=O)OCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)CC(=O)OCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C73H70N10O14.C33H26N2O6.C20H22N4O4/c1-6-80(63-28-20-59(21-29-63)76-78-61-24-32-65(33-25-61)82(88)89)40-42-94-69(84)51(3)48-73(71(86)96-46-44-92-67-36-14-56(15-37-67)54-10-8-53(50-74)9-11-54,72(87)97-47-45-93-68-38-16-57(17-39-68)55-12-18-58(75-5)19-13-55)49-52(4)70(85)95-43-41-81(7-2)64-30-22-60(23-31-64)77-79-62-26-34-66(35-27-62)83(90)91;1-35-29-12-6-26(7-13-29)28-10-16-31(17-11-28)39-19-21-41-33(37)22-32(36)40-20-18-38-30-14-8-27(9-15-30)25-4-2-24(23-34)3-5-25;1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h8-39,51-52H,6-7,40-49H2,1-4H3;2-17H,18-22H2;5-12H,2,4,13-14H2,1,3H3/b78-76+,79-77+;;22-21+
InChIKeyGTPRCBWDQHWEMO-WPCJQCJNSA-N
XLogP27.15
TPSA490.62 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds55
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.42
LogP ≤ 527.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate
CID 160878449
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
1-O-[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] 5-O-[6-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]hexyl] 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 90710905
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
1-O-[2-[4-(2,2-dicyano-1-isocyanoethenyl)-N-ethylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[N-ethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;1-O-methyl 5-O-[2-[4-[(4-methylsulfonylphenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-methyl 5-O-[2-[4-[(4-nitrophenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 157224647
2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
CID 161263916
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate (CID 158362303) is 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)C(CC(C)C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)(CC(C)C(=O)OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)C(=O)OCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(OCCOC(=O)CC(=O)OCCOc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The InChIKey is GTPRCBWDQHWEMO-WPCJQCJNSA-N. The full InChI is InChI=1S/C73H70N10O14.C33H26N2O6.C20H22N4O4/c1-6-80(63-28-20-59(21-29-63)76-78-61-24-32-65(33-25-61)82(88)89)40-42-94-69(84)51(3)48-73(71(86)96-46-44-92-67-36-14-56(15-37-67)54-10-8-53(50-74)9-11-54,72(87)97-47-45-93-68-38-16-57(17-39-68)55-12-18-58(75-5)19-13-55)49-52(4)70(85)95-43-41-81(7-2)64-30-22-60(23-31-64)77-79-62-26-34-66(35-27-62)83(90)91;1-35-29-12-6-26(7-13-29)28-10-16-31(17-11-28)39-19-21-41-33(37)22-32(36)40-20-18-38-30-14-8-27(9-15-30)25-4-2-24(23-34)3-5-25;1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h8-39,51-52H,6-7,40-49H2,1-4H3;2-17H,18-22H2;5-12H,2,4,13-14H2,1,3H3/b78-76+,79-77+;;22-21+.
What are the key properties of 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 2240.42 g/mol, XLogP of 27.15, 55 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 1-O,5-O-bis[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] 1-methylhexane-1,3,3,5-tetracarboxylate;1-O-[2-[4-(4-cyanophenyl)phenoxy]ethyl] 3-O-[2-[4-(4-isocyanophenyl)phenoxy]ethyl] propanedioate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158362303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).