dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate

C41H32F6N2O8 — CID 54060288

IUPACdimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate
SMILESCNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)c(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C41H32F6N2O8/c1-23-5-13-27(14-6-23)56-28-15-7-24(8-16-28)39(40(42,43)44,41(45,46)47)25-9-17-29(18-10-25)57-30-19-11-26(12-20-30)49-36(51)32-21-31(35(50)48-2)33(37(52)54-3)22-34(32)38(53)55-4/h5-22H,1-4H3,(H,48,50)(H,49,51)
InChIKeyLZFGRJJFJVFGTQ-UHFFFAOYSA-N
MW794.70 g/mol
LogP9.18
Rot. Bonds11

About dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate

dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate (PubChem CID 54060288) has the molecular formula C41H32F6N2O8 and a molecular weight of 794.70 g/mol. Its IUPAC name is dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate
PubChem CID54060288
Molecular FormulaC41H32F6N2O8
Molecular Weight794.70 g/mol
Exact Mass794.21
IUPAC Namedimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate
SMILESCNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)c(C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C41H32F6N2O8/c1-23-5-13-27(14-6-23)56-28-15-7-24(8-16-28)39(40(42,43)44,41(45,46)47)25-9-17-29(18-10-25)57-30-19-11-26(12-20-30)49-36(51)32-21-31(35(50)48-2)33(37(52)54-3)22-34(32)38(53)55-4/h5-22H,1-4H3,(H,48,50)(H,49,51)
InChIKeyLZFGRJJFJVFGTQ-UHFFFAOYSA-N
XLogP9.18
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.70
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate with MolForge

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Related Compounds

5-[[(2R)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid
CID 44356826
2-[4-[[3-[[4-(4-Ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938544
2-[4-[[3-[[4-(4-Hexylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938545
2-[4-[[3-[[4-(4-Fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938647
2-[4-[[3-[[4-(4-Methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938648
2-[4-[[3-[[4-(4-Butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938649
2-[4-[[3-[[4-(3-Fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938745
2-[4-[[4-[(4-Oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938747
2-[4-[[3-[[4-(2,4-Difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
CID 46938748
ethyl (E)-2-[4-[[4-[[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]methyl]-3-[[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]phenyl]methoxy]phenyl]ethenesulfonate
CID 137644333
Tris(2-((2-methyl-1-oxoallyl)oxy)ethyl) 5-(((4-(4-aminophenoxy)phenyl)amino)carbonyl)benzene-1,2,4-tricarboxylate
CID 3023045
4-[4-[2-[4-(4-Aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 19891759

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate (CID 54060288) is dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate is CNC(=O)c1cc(C(=O)Nc2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)c(C(=O)OC)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate?
The InChIKey is LZFGRJJFJVFGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F6N2O8/c1-23-5-13-27(14-6-23)56-28-15-7-24(8-16-28)39(40(42,43)44,41(45,46)47)25-9-17-29(18-10-25)57-30-19-11-26(12-20-30)49-36(51)32-21-31(35(50)48-2)33(37(52)54-3)22-34(32)38(53)55-4/h5-22H,1-4H3,(H,48,50)(H,49,51).
What are the key properties of dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate?
dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate has a molecular weight of 794.70 g/mol, XLogP of 9.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 54060288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).