2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate

C50H56N4O10 — CID 142298211

IUPAC2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate
SMILESC=C(C)C(=O)OCCNC(=O)OCCN(c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCOC(=O)NCCOC(=O)C(=C)C)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C
InChIInChI=1S/C50H56N4O10/c1-31(2)47(57)61-25-21-51-49(59)63-27-23-53(41-19-9-33(5)29-35(41)7)39-15-11-37(12-16-39)43-45(55)44(46(43)56)38-13-17-40(18-14-38)54(42-20-10-34(6)30-36(42)8)24-28-64-50(60)52-22-26-62-48(58)32(3)4/h9-20,29-30,37,43H,1,3,21-28H2,2,4-8H3,(H2-,51,52,55,56,59,60)/b53-39-
InChIKeyURJSDNYQVWOSRG-XTRWWDKCSA-N
MW873.02 g/mol
LogP6.55
Rot. Bonds19

About 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate

2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate (PubChem CID 142298211) has the molecular formula C50H56N4O10 and a molecular weight of 873.02 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate
PubChem CID142298211
Molecular FormulaC50H56N4O10
Molecular Weight873.02 g/mol
Exact Mass872.40
IUPAC Name2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate
SMILESC=C(C)C(=O)OCCNC(=O)OCCN(c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCOC(=O)NCCOC(=O)C(=C)C)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C
InChIInChI=1S/C50H56N4O10/c1-31(2)47(57)61-25-21-51-49(59)63-27-23-53(41-19-9-33(5)29-35(41)7)39-15-11-37(12-16-39)43-45(55)44(46(43)56)38-13-17-40(18-14-38)54(42-20-10-34(6)30-36(42)8)24-28-64-50(60)52-22-26-62-48(58)32(3)4/h9-20,29-30,37,43H,1,3,21-28H2,2,4-8H3,(H2-,51,52,55,56,59,60)/b53-39-
InChIKeyURJSDNYQVWOSRG-XTRWWDKCSA-N
XLogP6.55
TPSA175.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.02
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

2-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 161022764
2-(cyclohexylcarbamoyloxy)ethyl-[4-[3-[4-[N-[2-(cyclohexylcarbamoyloxy)ethyl]-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
CID 142298227
[4-[3-[4-[2,4-dimethyl-N-[2-(2-methylprop-2-enoyloxy)butyl]anilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)-[2-(2-methylprop-2-enoyloxy)butyl]azanium
CID 153489614
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 130199618
2-[2-[ethyl(methyl)amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 174995899
3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate
CID 59538803
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
4-[4-[(2,4-dimethylphenyl)-[(3,4-dimethylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-[(3,4-dimethylphenyl)methyl]-2,4-dimethylanilino]phenyl]-3-oxocyclobuten-1-olate;3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 161278150
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 134386028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate (CID 142298211) is 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate is C=C(C)C(=O)OCCNC(=O)OCCN(c1ccc(C2=C([O-])C(C3C=CC(=[N+](CCOC(=O)NCCOC(=O)C(=C)C)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.
What is the InChIKey of 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate?
The InChIKey is URJSDNYQVWOSRG-XTRWWDKCSA-N. The full InChI is InChI=1S/C50H56N4O10/c1-31(2)47(57)61-25-21-51-49(59)63-27-23-53(41-19-9-33(5)29-35(41)7)39-15-11-37(12-16-39)43-45(55)44(46(43)56)38-13-17-40(18-14-38)54(42-20-10-34(6)30-36(42)8)24-28-64-50(60)52-22-26-62-48(58)32(3)4/h9-20,29-30,37,43H,1,3,21-28H2,2,4-8H3,(H2-,51,52,55,56,59,60)/b53-39-.
What are the key properties of 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate?
2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate has a molecular weight of 873.02 g/mol, XLogP of 6.55, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dimethyl-N-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]anilino]phenyl]-4-[4-[(2,4-dimethylphenyl)-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]azaniumylidene]cyclohexa-2,5-dien-1-yl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 142298211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).