ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate

C19H17ClF3NO5 — CID 15022451

IUPACethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/O
InChIInChI=1S/C19H17ClF3NO5/c1-3-27-18(25)11(2)28-17-9-14(6-4-12(17)10-24-26)29-16-7-5-13(8-15(16)20)19(21,22)23/h4-11,26H,3H2,1-2H3/b24-10+
InChIKeyKUDAENFKSMHOFP-YSURURNPSA-N
MW431.79 g/mol
LogP5.29
Rot. Bonds7

About ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate

ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate (PubChem CID 15022451) has the molecular formula C19H17ClF3NO5 and a molecular weight of 431.79 g/mol. Its IUPAC name is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
PubChem CID15022451
Molecular FormulaC19H17ClF3NO5
Molecular Weight431.79 g/mol
Exact Mass431.07
IUPAC Nameethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/O
InChIInChI=1S/C19H17ClF3NO5/c1-3-27-18(25)11(2)28-17-9-14(6-4-12(17)10-24-26)29-16-7-5-13(8-15(16)20)19(21,22)23/h4-11,26H,3H2,1-2H3/b24-10+
InChIKeyKUDAENFKSMHOFP-YSURURNPSA-N
XLogP5.29
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.79
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
CID 15022509
ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
CID 13279410
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]oxybenzoic acid
CID 14554246
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
CID 57020912
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
CID 88688505
CID 88688505
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 56650442
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
ethyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]indazol-1-yl]propanoate
CID 19086727
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(phenylcarbamoyl)phenoxy]propanoate
CID 14517120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate (CID 15022451) is ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1/C=N/O.
What is the InChIKey of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate?
The InChIKey is KUDAENFKSMHOFP-YSURURNPSA-N. The full InChI is InChI=1S/C19H17ClF3NO5/c1-3-27-18(25)11(2)28-17-9-14(6-4-12(17)10-24-26)29-16-7-5-13(8-15(16)20)19(21,22)23/h4-11,26H,3H2,1-2H3/b24-10+.
What are the key properties of ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate?
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate has a molecular weight of 431.79 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate is sourced from PubChem (CID 15022451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).