dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene

C96H115BrN10O20 — CID 159982329

IUPACdimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene
SMILESC.C.C.C.C.C=Cc1ccccc1.COC(=O)c1ccc(C(=O)OC)c(C/N=C(\C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(CCOC(=O)C(C)(C)Br)cc3)=C(C)O)cc2)c1.COC(=O)c1ccc(C(=O)OC)c(C/N=C(\C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(CCOC(=O)C(C)(C)CC(C)c4ccccc4)cc3)=C(C)O)cc2)c1
InChIInChI=1S/C46H49N5O10.C37H38BrN5O10.C8H8.5CH4/c1-28(32-11-9-8-10-12-32)26-46(4,5)45(58)61-24-23-31-13-16-37(17-14-31)50-51-40(30(3)53)42(55)49-36-20-18-35(19-21-36)48-41(54)39(29(2)52)47-27-34-25-33(43(56)59-6)15-22-38(34)44(57)60-7;1-21(44)30(39-20-25-19-24(34(48)51-5)9-16-29(25)35(49)52-6)32(46)40-26-12-14-27(15-13-26)41-33(47)31(22(2)45)43-42-28-10-7-23(8-11-28)17-18-53-36(50)37(3,4)38;1-2-8-6-4-3-5-7-8;;;;;/h8-22,25,28,53H,23-24,26-27H2,1-7H3,(H,48,54)(H,49,55);7-16,19,45H,17-18,20H2,1-6H3,(H,40,46)(H,41,47);2-7H,1H2;5*1H4/b40-30?,47-39+,51-50+;31-22?,39-30+,43-42+;;;;;;
InChIKeyLWBKWORHUWNWNQ-JQLJEISOSA-N
MW1808.93 g/mol
LogP19.96
Rot. Bonds34

About dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene

dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene (PubChem CID 159982329) has the molecular formula C96H115BrN10O20 and a molecular weight of 1808.93 g/mol. Its IUPAC name is dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene.

Molecular Properties

Compound Namedimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene
PubChem CID159982329
Molecular FormulaC96H115BrN10O20
Molecular Weight1808.93 g/mol
Exact Mass1806.75
IUPAC Namedimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene
SMILESC.C.C.C.C.C=Cc1ccccc1.COC(=O)c1ccc(C(=O)OC)c(C/N=C(\C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(CCOC(=O)C(C)(C)Br)cc3)=C(C)O)cc2)c1.COC(=O)c1ccc(C(=O)OC)c(C/N=C(\C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(CCOC(=O)C(C)(C)CC(C)c4ccccc4)cc3)=C(C)O)cc2)c1
InChIInChI=1S/C46H49N5O10.C37H38BrN5O10.C8H8.5CH4/c1-28(32-11-9-8-10-12-32)26-46(4,5)45(58)61-24-23-31-13-16-37(17-14-31)50-51-40(30(3)53)42(55)49-36-20-18-35(19-21-36)48-41(54)39(29(2)52)47-27-34-25-33(43(56)59-6)15-22-38(34)44(57)60-7;1-21(44)30(39-20-25-19-24(34(48)51-5)9-16-29(25)35(49)52-6)32(46)40-26-12-14-27(15-13-26)41-33(47)31(22(2)45)43-42-28-10-7-23(8-11-28)17-18-53-36(50)37(3,4)38;1-2-8-6-4-3-5-7-8;;;;;/h8-22,25,28,53H,23-24,26-27H2,1-7H3,(H,48,54)(H,49,55);7-16,19,45H,17-18,20H2,1-6H3,(H,40,46)(H,41,47);2-7H,1H2;5*1H4/b40-30?,47-39+,51-50+;31-22?,39-30+,43-42+;;;;;;
InChIKeyLWBKWORHUWNWNQ-JQLJEISOSA-N
XLogP19.96
TPSA422.96 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001808.93
LogP ≤ 519.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene?
The IUPAC name of dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene (CID 159982329) is dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene.
What is the SMILES notation for dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene?
The canonical SMILES for dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene is C.C.C.C.C.C=Cc1ccccc1.COC(=O)c1ccc(C(=O)OC)c(C/N=C(\C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(CCOC(=O)C(C)(C)Br)cc3)=C(C)O)cc2)c1.COC(=O)c1ccc(C(=O)OC)c(C/N=C(\C(C)=O)C(=O)Nc2ccc(NC(=O)C(/N=N/c3ccc(CCOC(=O)C(C)(C)CC(C)c4ccccc4)cc3)=C(C)O)cc2)c1.
What is the InChIKey of dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene?
The InChIKey is LWBKWORHUWNWNQ-JQLJEISOSA-N. The full InChI is InChI=1S/C46H49N5O10.C37H38BrN5O10.C8H8.5CH4/c1-28(32-11-9-8-10-12-32)26-46(4,5)45(58)61-24-23-31-13-16-37(17-14-31)50-51-40(30(3)53)42(55)49-36-20-18-35(19-21-36)48-41(54)39(29(2)52)47-27-34-25-33(43(56)59-6)15-22-38(34)44(57)60-7;1-21(44)30(39-20-25-19-24(34(48)51-5)9-16-29(25)35(49)52-6)32(46)40-26-12-14-27(15-13-26)41-33(47)31(22(2)45)43-42-28-10-7-23(8-11-28)17-18-53-36(50)37(3,4)38;1-2-8-6-4-3-5-7-8;;;;;/h8-22,25,28,53H,23-24,26-27H2,1-7H3,(H,48,54)(H,49,55);7-16,19,45H,17-18,20H2,1-6H3,(H,40,46)(H,41,47);2-7H,1H2;5*1H4/b40-30?,47-39+,51-50+;31-22?,39-30+,43-42+;;;;;;.
What are the key properties of dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene?
dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene has a molecular weight of 1808.93 g/mol, XLogP of 19.96, 34 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene is sourced from PubChem (CID 159982329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).