[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate

C67H56F3NO12 — CID 59350389

IUPAC[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate
SMILESO=C(NCC(COC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C67H56F3NO12/c68-67(69,70)55-32-19-33-56(38-55)83-66(74)71-39-57(82-65(73)54-36-60(77-42-49-24-11-3-12-25-49)63(80-45-52-30-17-6-18-31-52)61(37-54)78-43-50-26-13-4-14-27-50)46-81-64(72)53-34-58(75-40-47-20-7-1-8-21-47)62(79-44-51-28-15-5-16-29-51)59(35-53)76-41-48-22-9-2-10-23-48/h1-38,57H,39-46H2,(H,71,74)
InChIKeyBTHRGXJYDSSHOB-UHFFFAOYSA-N
MW1124.17 g/mol
LogP14.35
Rot. Bonds26

About [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate

[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate (PubChem CID 59350389) has the molecular formula C67H56F3NO12 and a molecular weight of 1124.17 g/mol. Its IUPAC name is [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate
PubChem CID59350389
Molecular FormulaC67H56F3NO12
Molecular Weight1124.17 g/mol
Exact Mass1123.38
IUPAC Name[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate
SMILESO=C(NCC(COC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C67H56F3NO12/c68-67(69,70)55-32-19-33-56(38-55)83-66(74)71-39-57(82-65(73)54-36-60(77-42-49-24-11-3-12-25-49)63(80-45-52-30-17-6-18-31-52)61(37-54)78-43-50-26-13-4-14-27-50)46-81-64(72)53-34-58(75-40-47-20-7-1-8-21-47)62(79-44-51-28-15-5-16-29-51)59(35-53)76-41-48-22-9-2-10-23-48/h1-38,57H,39-46H2,(H,71,74)
InChIKeyBTHRGXJYDSSHOB-UHFFFAOYSA-N
XLogP14.35
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.17
LogP ≤ 514.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate?
The IUPAC name of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate (CID 59350389) is [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate.
What is the SMILES notation for [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate?
The canonical SMILES for [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate is O=C(NCC(COC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate?
The InChIKey is BTHRGXJYDSSHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56F3NO12/c68-67(69,70)55-32-19-33-56(38-55)83-66(74)71-39-57(82-65(73)54-36-60(77-42-49-24-11-3-12-25-49)63(80-45-52-30-17-6-18-31-52)61(37-54)78-43-50-26-13-4-14-27-50)46-81-64(72)53-34-58(75-40-47-20-7-1-8-21-47)62(79-44-51-28-15-5-16-29-51)59(35-53)76-41-48-22-9-2-10-23-48/h1-38,57H,39-46H2,(H,71,74).
What are the key properties of [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate?
[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate has a molecular weight of 1124.17 g/mol, XLogP of 14.35, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(phenylmethoxy)benzoyl]oxypropyl] 3,4,5-tris(phenylmethoxy)benzoate is sourced from PubChem (CID 59350389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).