methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate

C35H28F6N2O7 — CID 58660851

IUPACmethyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate
SMILESCNc1ccc(C(c2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)OC)c(C(C)=O)c4)cc3C(=O)OC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C35H28F6N2O7/c1-19(44)28-17-24(14-16-27(28)31(46)48-3)50-25-13-15-26(29(18-25)32(47)49-4)30(45)43-23-11-7-21(8-12-23)33(34(36,37)38,35(39,40)41)20-5-9-22(42-2)10-6-20/h5-18,42H,1-4H3,(H,43,45)
InChIKeyRIAFNUNTPHEVBA-UHFFFAOYSA-N
MW702.60 g/mol
LogP7.96
Rot. Bonds10

About methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate

methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate (PubChem CID 58660851) has the molecular formula C35H28F6N2O7 and a molecular weight of 702.60 g/mol. Its IUPAC name is methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate
PubChem CID58660851
Molecular FormulaC35H28F6N2O7
Molecular Weight702.60 g/mol
Exact Mass702.18
IUPAC Namemethyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate
SMILESCNc1ccc(C(c2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)OC)c(C(C)=O)c4)cc3C(=O)OC)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C35H28F6N2O7/c1-19(44)28-17-24(14-16-27(28)31(46)48-3)50-25-13-15-26(29(18-25)32(47)49-4)30(45)43-23-11-7-21(8-12-23)33(34(36,37)38,35(39,40)41)20-5-9-22(42-2)10-6-20/h5-18,42H,1-4H3,(H,43,45)
InChIKeyRIAFNUNTPHEVBA-UHFFFAOYSA-N
XLogP7.96
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.60
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4'-(3-(dimethylamino)propoxy)-[1,1'-biphenyl]-4-yl)-3',6-dimethoxy-[1,1'-biphenyl]-3-carboxamide
CID 118063690
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4-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]phthalic Acid
CID 1381903
[2-(3-Methylbut-2-enyl)-4-[[4-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]phenyl]carbamoyl]phenyl] acetate
CID 145950073
[4-[[4-[2-(3-Fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
CID 145955233
N-[4-[2-(3-fluorophenyl)-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 145957417
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CID 49799603
[1,3-Dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl] 3-(4-aminophenyl)propanoate
CID 49799604
4-methoxy-2-(2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 168274465
4-methoxy-2-(3-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 168276997
4-methoxy-2-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate (CID 58660851) is methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate is CNc1ccc(C(c2ccc(NC(=O)c3ccc(Oc4ccc(C(=O)OC)c(C(C)=O)c4)cc3C(=O)OC)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?
The InChIKey is RIAFNUNTPHEVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F6N2O7/c1-19(44)28-17-24(14-16-27(28)31(46)48-3)50-25-13-15-26(29(18-25)32(47)49-4)30(45)43-23-11-7-21(8-12-23)33(34(36,37)38,35(39,40)41)20-5-9-22(42-2)10-6-20/h5-18,42H,1-4H3,(H,43,45).
What are the key properties of methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate?
methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate has a molecular weight of 702.60 g/mol, XLogP of 7.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-acetyl-4-methoxycarbonylphenoxy)-2-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 58660851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).