2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione

C24H24Cl2N2O6 — CID 134454786

IUPAC2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc(NC2=C(Cl)C(=O)C(Nc3cc(OC)c(OC)c(OC)c3)=C(Cl)C2=O)cc(C)c1C
InChIInChI=1S/C24H24Cl2N2O6/c1-11-7-13(8-15(31-3)12(11)2)27-20-18(25)23(30)21(19(26)22(20)29)28-14-9-16(32-4)24(34-6)17(10-14)33-5/h7-10,27-28H,1-6H3
InChIKeyKWMHNRHIAUAIIQ-UHFFFAOYSA-N
MW507.37 g/mol
LogP4.91
Rot. Bonds8

About 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 134454786) has the molecular formula C24H24Cl2N2O6 and a molecular weight of 507.37 g/mol. Its IUPAC name is 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID134454786
Molecular FormulaC24H24Cl2N2O6
Molecular Weight507.37 g/mol
Exact Mass506.10
IUPAC Name2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc(NC2=C(Cl)C(=O)C(Nc3cc(OC)c(OC)c(OC)c3)=C(Cl)C2=O)cc(C)c1C
InChIInChI=1S/C24H24Cl2N2O6/c1-11-7-13(8-15(31-3)12(11)2)27-20-18(25)23(30)21(19(26)22(20)29)28-14-9-16(32-4)24(34-6)17(10-14)33-5/h7-10,27-28H,1-6H3
InChIKeyKWMHNRHIAUAIIQ-UHFFFAOYSA-N
XLogP4.91
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4,5-dimethyl-N-(3,4,5-trimethoxyphenyl)aniline
CID 171920030
N-(3-chlorophenyl)-3,4,5-trimethoxyaniline
CID 102029180
2-phenyl-3-(3,4,5-trimethoxyanilino)inden-1-one
CID 22432988
3-(4-chlorophenyl)-4-(3,4,5-trimethoxyanilino)cyclobut-3-ene-1,2-dione
CID 20917268
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003
4-bromo-2,5-dimethyl-N-(3,4,5-trimethoxyphenyl)aniline
CID 101056079
6-chloro-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 11609049
2-N-(2,3-dimethylphenyl)-6-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112928552
4-chloro-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 22028121
3-methyl-2-N-(3,4,5-trimethoxyphenyl)pyridine-2,5-diamine
CID 62477219
2-(4-methoxyphenyl)-3-(3,4,5-trimethoxyanilino)inden-1-one
CID 22433016
1-(2,3-dimethoxy-5,6-dimethylphenyl)ethanone
CID 117297608

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione (CID 134454786) is 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione is COc1cc(NC2=C(Cl)C(=O)C(Nc3cc(OC)c(OC)c(OC)c3)=C(Cl)C2=O)cc(C)c1C.
What is the InChIKey of 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KWMHNRHIAUAIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O6/c1-11-7-13(8-15(31-3)12(11)2)27-20-18(25)23(30)21(19(26)22(20)29)28-14-9-16(32-4)24(34-6)17(10-14)33-5/h7-10,27-28H,1-6H3.
What are the key properties of 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 507.37 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134454786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).