methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate

C22H24F3NO5 — CID 137333418

IUPACmethyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO5/c1-16(21(27)28-2)26-30-15-19(14-29-13-18-6-4-3-5-7-18)12-17-8-10-20(11-9-17)31-22(23,24)25/h3-11,19H,12-15H2,1-2H3/b26-16+
InChIKeyQYKIGQMDDVOJKF-WGOQTCKBSA-N
MW439.43 g/mol
LogP4.53
Rot. Bonds11

About methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate

methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate (PubChem CID 137333418) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate
PubChem CID137333418
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Namemethyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate
SMILESCOC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO5/c1-16(21(27)28-2)26-30-15-19(14-29-13-18-6-4-3-5-7-18)12-17-8-10-20(11-9-17)31-22(23,24)25/h3-11,19H,12-15H2,1-2H3/b26-16+
InChIKeyQYKIGQMDDVOJKF-WGOQTCKBSA-N
XLogP4.53
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[2-[(4-bromophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
CID 137333381
methyl (2E)-2-[2-[(4-nitrophenyl)methyl]-3-phenylmethoxypropoxy]iminopropanoate
CID 137333385
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
ethyl 2,2-difluoro-2-[4-[3-phenylmethoxy-2-(phenylmethoxymethyl)propyl]phenyl]acetate
CID 21265696
3-phenyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141107925
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
2-acetamido-3-phenylmethoxy-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 78166694
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
N-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 144699390
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate?
The IUPAC name of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate (CID 137333418) is methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate.
What is the SMILES notation for methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate?
The canonical SMILES for methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate is COC(=O)/C(C)=N/OCC(COCc1ccccc1)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate?
The InChIKey is QYKIGQMDDVOJKF-WGOQTCKBSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-16(21(27)28-2)26-30-15-19(14-29-13-18-6-4-3-5-7-18)12-17-8-10-20(11-9-17)31-22(23,24)25/h3-11,19H,12-15H2,1-2H3/b26-16+.
What are the key properties of methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate?
methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate has a molecular weight of 439.43 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(phenylmethoxymethyl)-3-[4-(trifluoromethoxy)phenyl]propoxy]iminopropanoate is sourced from PubChem (CID 137333418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).