benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate

C28H32F3NO10 — CID 58498497

IUPACbenzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate
SMILESCC(OC(=O)OCC(C)(CO)COC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32F3NO10/c1-18(23(34)38-14-20-8-5-4-6-9-20)41-24(35)19(2)42-26(37)40-17-27(3,15-33)16-39-25(36)32-13-21-10-7-11-22(12-21)28(29,30)31/h4-12,18-19,33H,13-17H2,1-3H3,(H,32,36)
InChIKeyPTAVMQBUXKXICX-UHFFFAOYSA-N
MW599.56 g/mol
LogP4.15
Rot. Bonds13

About benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate

benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate (PubChem CID 58498497) has the molecular formula C28H32F3NO10 and a molecular weight of 599.56 g/mol. Its IUPAC name is benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate.

Molecular Properties

Compound Namebenzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate
PubChem CID58498497
Molecular FormulaC28H32F3NO10
Molecular Weight599.56 g/mol
Exact Mass599.20
IUPAC Namebenzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate
SMILESCC(OC(=O)OCC(C)(CO)COC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H32F3NO10/c1-18(23(34)38-14-20-8-5-4-6-9-20)41-24(35)19(2)42-26(37)40-17-27(3,15-33)16-39-25(36)32-13-21-10-7-11-22(12-21)28(29,30)31/h4-12,18-19,33H,13-17H2,1-3H3,(H,32,36)
InChIKeyPTAVMQBUXKXICX-UHFFFAOYSA-N
XLogP4.15
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate?
The IUPAC name of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate (CID 58498497) is benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate.
What is the SMILES notation for benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate?
The canonical SMILES for benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate is CC(OC(=O)OCC(C)(CO)COC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)OC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate?
The InChIKey is PTAVMQBUXKXICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO10/c1-18(23(34)38-14-20-8-5-4-6-9-20)41-24(35)19(2)42-26(37)40-17-27(3,15-33)16-39-25(36)32-13-21-10-7-11-22(12-21)28(29,30)31/h4-12,18-19,33H,13-17H2,1-3H3,(H,32,36).
What are the key properties of benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate?
benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate has a molecular weight of 599.56 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[2-(hydroxymethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxy]propoxy]carbonyloxypropanoyloxy]propanoate is sourced from PubChem (CID 58498497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).