tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate

C41H36F3NO7 — CID 10974566

IUPACtert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(NC(=O)C(F)(F)F)cccc2OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C41H36F3NO7/c1-40(2,3)52-38(47)30-22-33(50-25-28-16-9-5-10-17-28)36(34(23-30)51-26-29-18-11-6-12-19-29)37(46)35-31(45-39(48)41(42,43)44)20-13-21-32(35)49-24-27-14-7-4-8-15-27/h4-23H,24-26H2,1-3H3,(H,45,48)
InChIKeyMANYCULAXPGBCZ-UHFFFAOYSA-N
MW711.73 g/mol
LogP9.11
Rot. Bonds13

About tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate

tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate (PubChem CID 10974566) has the molecular formula C41H36F3NO7 and a molecular weight of 711.73 g/mol. Its IUPAC name is tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate
PubChem CID10974566
Molecular FormulaC41H36F3NO7
Molecular Weight711.73 g/mol
Exact Mass711.24
IUPAC Nametert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(NC(=O)C(F)(F)F)cccc2OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C41H36F3NO7/c1-40(2,3)52-38(47)30-22-33(50-25-28-16-9-5-10-17-28)36(34(23-30)51-26-29-18-11-6-12-19-29)37(46)35-31(45-39(48)41(42,43)44)20-13-21-32(35)49-24-27-14-7-4-8-15-27/h4-23H,24-26H2,1-3H3,(H,45,48)
InChIKeyMANYCULAXPGBCZ-UHFFFAOYSA-N
XLogP9.11
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.73
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate with MolForge

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Related Compounds

tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
tert-butyl 4-[2-(hydroxymethyl)naphthalene-1-carbonyl]-3,5-bis(phenylmethoxy)benzoate
CID 11813845
tert-butyl 3-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]benzoate
CID 68667374
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid
CID 90117385
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
4-(2,6-dichlorobenzoyl)-3,5-bis(phenylmethoxy)benzoic acid
CID 54042126
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
N,N-dimethyl-2-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 135241731
tert-butyl 4-(2-formyl-3-phenylmethoxyphenyl)benzoate
CID 178183494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate?
The IUPAC name of tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate (CID 10974566) is tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate.
What is the SMILES notation for tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate?
The canonical SMILES for tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate is CC(C)(C)OC(=O)c1cc(OCc2ccccc2)c(C(=O)c2c(NC(=O)C(F)(F)F)cccc2OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate?
The InChIKey is MANYCULAXPGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F3NO7/c1-40(2,3)52-38(47)30-22-33(50-25-28-16-9-5-10-17-28)36(34(23-30)51-26-29-18-11-6-12-19-29)37(46)35-31(45-39(48)41(42,43)44)20-13-21-32(35)49-24-27-14-7-4-8-15-27/h4-23H,24-26H2,1-3H3,(H,45,48).
What are the key properties of tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate?
tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate has a molecular weight of 711.73 g/mol, XLogP of 9.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-bis(phenylmethoxy)-4-[2-phenylmethoxy-6-[(2,2,2-trifluoroacetyl)amino]benzoyl]benzoate is sourced from PubChem (CID 10974566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).