diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate

C59H45NO6 — CID 147555954

IUPACdiethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)c(C(=O)OCC)cc1-c1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(C=O)c(-c4ccc5ccccc5c4)cc3C=O)cc2)cc1
InChIInChI=1S/C59H45NO6/c1-4-65-58(63)56-35-55(46-19-17-40-11-7-9-13-44(40)31-46)57(59(64)66-5-2)34-54(56)42-22-28-51(29-23-42)60(49-24-14-38(3)15-25-49)50-26-20-41(21-27-50)52-32-48(37-62)53(33-47(52)36-61)45-18-16-39-10-6-8-12-43(39)30-45/h6-37H,4-5H2,1-3H3
InChIKeyFRRGLFPOEMIXOL-UHFFFAOYSA-N
MW864.01 g/mol
LogP14.42
Rot. Bonds13

About diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate

diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate (PubChem CID 147555954) has the molecular formula C59H45NO6 and a molecular weight of 864.01 g/mol. Its IUPAC name is diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
PubChem CID147555954
Molecular FormulaC59H45NO6
Molecular Weight864.01 g/mol
Exact Mass863.32
IUPAC Namediethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)c(C(=O)OCC)cc1-c1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(C=O)c(-c4ccc5ccccc5c4)cc3C=O)cc2)cc1
InChIInChI=1S/C59H45NO6/c1-4-65-58(63)56-35-55(46-19-17-40-11-7-9-13-44(40)31-46)57(59(64)66-5-2)34-54(56)42-22-28-51(29-23-42)60(49-24-14-38(3)15-25-49)50-26-20-41(21-27-50)52-32-48(37-62)53(33-47(52)36-61)45-18-16-39-10-6-8-12-43(39)30-45/h6-37H,4-5H2,1-3H3
InChIKeyFRRGLFPOEMIXOL-UHFFFAOYSA-N
XLogP14.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.01
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[4-[3-(4-methylanilino)pentan-3-yl]phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
CID 118362465
ethyl 4-bromo-2-naphthalen-2-ylbenzoate
CID 121421560
diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate
CID 138455792
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-methyl-5-naphthalen-2-yl-1H-pyrrole-3-carboxylate
CID 135022067
N-[4-(4-methylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 145442294
diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
CID 138455767
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 102226522
ethyl 6-methoxy-4-naphthalen-2-ylquinoline-2-carboxylate
CID 132534382
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
N-[4-(3-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 135163982
N-[4-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 142369334

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate (CID 147555954) is diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)c(C(=O)OCC)cc1-c1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc(C=O)c(-c4ccc5ccccc5c4)cc3C=O)cc2)cc1.
What is the InChIKey of diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
The InChIKey is FRRGLFPOEMIXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45NO6/c1-4-65-58(63)56-35-55(46-19-17-40-11-7-9-13-44(40)31-46)57(59(64)66-5-2)34-54(56)42-22-28-51(29-23-42)60(49-24-14-38(3)15-25-49)50-26-20-41(21-27-50)52-32-48(37-62)53(33-47(52)36-61)45-18-16-39-10-6-8-12-43(39)30-45/h6-37H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate?
diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate has a molecular weight of 864.01 g/mol, XLogP of 14.42, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 147555954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).