2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione

C79H69Cl6N5O17 — CID 159390927

IUPAC2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione
SMILESCOc1ccc(/C=C2\C(=O)C(Cl)/C(=N/c3ccc(OC)c(OCOc4ccc(C)cc4)c3)C(=O)C2Cl)cc1OCOc1ccc(C)cc1.COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)c(O)c3)=C(Cl)C2=O)cc1O.COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(OC)c(C)c3)=C(Cl)C2=O)cc1C
InChIInChI=1S/C37H33Cl2NO8.C22H20Cl2N2O4.C20H16Cl2N2O5/c1-22-5-11-26(12-6-22)45-20-47-31-18-24(9-15-29(31)43-3)17-28-33(38)37(42)35(34(39)36(28)41)40-25-10-16-30(44-4)32(19-25)48-21-46-27-13-7-23(2)8-14-27;1-11-9-13(5-7-15(11)29-3)25-19-17(23)22(28)20(18(24)21(19)27)26-14-6-8-16(30-4)12(2)10-14;1-9-3-4-10(7-12(9)25)23-17-15(21)20(28)18(16(22)19(17)27)24-11-5-6-14(29-2)13(26)8-11/h5-19,33-34H,20-21H2,1-4H3;5-10,25-26H,1-4H3;3-8,23-26H,1-2H3/b28-17-,40-35-;;
InChIKeyLMCGTDQKSLIRRZ-VDLOZPICSA-N
MW1573.16 g/mol
LogP16.56
Rot. Bonds23

About 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione

2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione (PubChem CID 159390927) has the molecular formula C79H69Cl6N5O17 and a molecular weight of 1573.16 g/mol. Its IUPAC name is 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione
PubChem CID159390927
Molecular FormulaC79H69Cl6N5O17
Molecular Weight1573.16 g/mol
Exact Mass1569.28
IUPAC Name2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione
SMILESCOc1ccc(/C=C2\C(=O)C(Cl)/C(=N/c3ccc(OC)c(OCOc4ccc(C)cc4)c3)C(=O)C2Cl)cc1OCOc1ccc(C)cc1.COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)c(O)c3)=C(Cl)C2=O)cc1O.COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(OC)c(C)c3)=C(Cl)C2=O)cc1C
InChIInChI=1S/C37H33Cl2NO8.C22H20Cl2N2O4.C20H16Cl2N2O5/c1-22-5-11-26(12-6-22)45-20-47-31-18-24(9-15-29(31)43-3)17-28-33(38)37(42)35(34(39)36(28)41)40-25-10-16-30(44-4)32(19-25)48-21-46-27-13-7-23(2)8-14-27;1-11-9-13(5-7-15(11)29-3)25-19-17(23)22(28)20(18(24)21(19)27)26-14-6-8-16(30-4)12(2)10-14;1-9-3-4-10(7-12(9)25)23-17-15(21)20(28)18(16(22)19(17)27)24-11-5-6-14(29-2)13(26)8-11/h5-19,33-34H,20-21H2,1-4H3;5-10,25-26H,1-4H3;3-8,23-26H,1-2H3/b28-17-,40-35-;;
InChIKeyLMCGTDQKSLIRRZ-VDLOZPICSA-N
XLogP16.56
TPSA286.43 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.16
LogP ≤ 516.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione with MolForge

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Related Compounds

2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione
CID 20645310
3-chloro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
CID 110506478
1-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2,6-dimethylpyridin-4-one;1-[(E)-2-[4-methoxy-3-(methylsulfanylmethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 161399275
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165610
2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione
CID 168510262
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764
2,6-dimethoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenol
CID 101267278
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990801
4-ethoxy-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516660
2-[4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 110842433
N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5126961

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione?
The IUPAC name of 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione (CID 159390927) is 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione?
The canonical SMILES for 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione is COc1ccc(/C=C2\C(=O)C(Cl)/C(=N/c3ccc(OC)c(OCOc4ccc(C)cc4)c3)C(=O)C2Cl)cc1OCOc1ccc(C)cc1.COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)c(O)c3)=C(Cl)C2=O)cc1O.COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(OC)c(C)c3)=C(Cl)C2=O)cc1C.
What is the InChIKey of 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione?
The InChIKey is LMCGTDQKSLIRRZ-VDLOZPICSA-N. The full InChI is InChI=1S/C37H33Cl2NO8.C22H20Cl2N2O4.C20H16Cl2N2O5/c1-22-5-11-26(12-6-22)45-20-47-31-18-24(9-15-29(31)43-3)17-28-33(38)37(42)35(34(39)36(28)41)40-25-10-16-30(44-4)32(19-25)48-21-46-27-13-7-23(2)8-14-27;1-11-9-13(5-7-15(11)29-3)25-19-17(23)22(28)20(18(24)21(19)27)26-14-6-8-16(30-4)12(2)10-14;1-9-3-4-10(7-12(9)25)23-17-15(21)20(28)18(16(22)19(17)27)24-11-5-6-14(29-2)13(26)8-11/h5-19,33-34H,20-21H2,1-4H3;5-10,25-26H,1-4H3;3-8,23-26H,1-2H3/b28-17-,40-35-;;.
What are the key properties of 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione?
2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione has a molecular weight of 1573.16 g/mol, XLogP of 16.56, 23 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione is sourced from PubChem (CID 159390927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).