diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

C26H30N2O6 — CID 45071499

IUPACdiethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(OC)cc2)CC(C(=O)OCC)=C(Nc2ccc(OC)cc2)C1
InChIInChI=1S/C26H30N2O6/c1-5-33-25(29)21-15-24(28-18-9-13-20(32-4)14-10-18)22(26(30)34-6-2)16-23(21)27-17-7-11-19(31-3)12-8-17/h7-14,27-28H,5-6,15-16H2,1-4H3
InChIKeyNXNNKQAVSJRNOX-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.66
Rot. Bonds10

About diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate

diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 45071499) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID45071499
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namediethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(OC)cc2)CC(C(=O)OCC)=C(Nc2ccc(OC)cc2)C1
InChIInChI=1S/C26H30N2O6/c1-5-33-25(29)21-15-24(28-18-9-13-20(32-4)14-10-18)22(26(30)34-6-2)16-23(21)27-17-7-11-19(31-3)12-8-17/h7-14,27-28H,5-6,15-16H2,1-4H3
InChIKeyNXNNKQAVSJRNOX-UHFFFAOYSA-N
XLogP4.66
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
dimethyl 2,5-bis[4-(diethylamino)anilino]cyclohexa-1,4-diene-1,4-dicarboxylate
CID 21058615
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 5-(4-methoxyanilino)-3-methyl-1,2-oxazole-4-carboxylate
CID 44522768
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid
CID 139916660
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222883
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate (CID 45071499) is diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is CCOC(=O)C1=C(Nc2ccc(OC)cc2)CC(C(=O)OCC)=C(Nc2ccc(OC)cc2)C1.
What is the InChIKey of diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is NXNNKQAVSJRNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-5-33-25(29)21-15-24(28-18-9-13-20(32-4)14-10-18)22(26(30)34-6-2)16-23(21)27-17-7-11-19(31-3)12-8-17/h7-14,27-28H,5-6,15-16H2,1-4H3.
What are the key properties of diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate?
diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 466.53 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(4-methoxyanilino)cyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 45071499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).