[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C33H44F3N3O8 — CID 146469577

IUPAC[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCOCCCC/C(=N\OCCNC(=O)OC(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H44F3N3O8/c1-22(2)29(45-28(40)27(24-12-8-7-9-13-24)38-31(42)47-32(3,4)5)46-30(41)37-19-21-44-39-26(14-10-11-20-43-6)23-15-17-25(18-16-23)33(34,35)36/h7-9,12-13,15-18,22,27,29H,10-11,14,19-21H2,1-6H3,(H,37,41)(H,38,42)/b39-26+
InChIKeyWEWYFNUBRBDWTN-JBFMKSPFSA-N
MW667.72 g/mol
LogP6.76
Rot. Bonds16

About [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 146469577) has the molecular formula C33H44F3N3O8 and a molecular weight of 667.72 g/mol. Its IUPAC name is [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID146469577
Molecular FormulaC33H44F3N3O8
Molecular Weight667.72 g/mol
Exact Mass667.31
IUPAC Name[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCOCCCC/C(=N\OCCNC(=O)OC(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H44F3N3O8/c1-22(2)29(45-28(40)27(24-12-8-7-9-13-24)38-31(42)47-32(3,4)5)46-30(41)37-19-21-44-39-26(14-10-11-20-43-6)23-15-17-25(18-16-23)33(34,35)36/h7-9,12-13,15-18,22,27,29H,10-11,14,19-21H2,1-6H3,(H,37,41)(H,38,42)/b39-26+
InChIKeyWEWYFNUBRBDWTN-JBFMKSPFSA-N
XLogP6.76
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 146469578
N-[2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]benzamide
CID 169092863
tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate
CID 46780860
deuterioethane;methanol;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-amino-2-phenylacetate;[1-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] (2S)-2-phenylbutanoate;2,2,2-trifluoroacetic acid;tritiomethane
CID 172954441
(Z)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(Z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 119090957
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
(E)-but-2-enedioic acid;1,1,2,2-tetradeuterio-2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 170907862
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-[2-[(E)-[5-methoxy-1-(4-methylphenyl)pentylidene]amino]oxyethyl]carbamate
CID 88567863
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 147422632

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 146469577) is [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is COCCCC/C(=N\OCCNC(=O)OC(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is WEWYFNUBRBDWTN-JBFMKSPFSA-N. The full InChI is InChI=1S/C33H44F3N3O8/c1-22(2)29(45-28(40)27(24-12-8-7-9-13-24)38-31(42)47-32(3,4)5)46-30(41)37-19-21-44-39-26(14-10-11-20-43-6)23-15-17-25(18-16-23)33(34,35)36/h7-9,12-13,15-18,22,27,29H,10-11,14,19-21H2,1-6H3,(H,37,41)(H,38,42)/b39-26+.
What are the key properties of [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 667.72 g/mol, XLogP of 6.76, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 146469577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).