ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate

C24H20ClF4NO5 — CID 57163334

IUPACethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate
SMILESCCOC(=O)CONC(C)=COc1ccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C24H20ClF4NO5/c1-3-32-22(31)13-34-30-14(2)12-33-18-6-4-15-5-7-19(9-16(15)8-18)35-23-20(25)10-17(11-21(23)26)24(27,28)29/h4-12,30H,3,13H2,1-2H3
InChIKeyUQJPGHNOUPWYGH-UHFFFAOYSA-N
MW513.87 g/mol
LogP6.77
Rot. Bonds9

About ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate

ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate (PubChem CID 57163334) has the molecular formula C24H20ClF4NO5 and a molecular weight of 513.87 g/mol. Its IUPAC name is ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate
PubChem CID57163334
Molecular FormulaC24H20ClF4NO5
Molecular Weight513.87 g/mol
Exact Mass513.10
IUPAC Nameethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate
SMILESCCOC(=O)CONC(C)=COc1ccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C24H20ClF4NO5/c1-3-32-22(31)13-34-30-14(2)12-33-18-6-4-15-5-7-19(9-16(15)8-18)35-23-20(25)10-17(11-21(23)26)24(27,28)29/h4-12,30H,3,13H2,1-2H3
InChIKeyUQJPGHNOUPWYGH-UHFFFAOYSA-N
XLogP6.77
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.87
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate with MolForge

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Related Compounds

methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate
CID 14996347
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]propanoate
CID 19086736
methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate
CID 15051899
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 19086705
ethyl 3-[[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]propanoate
CID 67852265
(2R)-2-[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 67881161
1-chloro-3-fluoro-2-phenoxy-5-(trifluoromethyl)benzene
CID 90892102
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetamide
CID 19018497
3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenol
CID 14878507
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]acetic acid;methane
CID 19083128
4-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]indazol-1-yl]-2-methylbutanoic acid
CID 67866920
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate?
The IUPAC name of ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate (CID 57163334) is ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate?
The canonical SMILES for ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate is CCOC(=O)CONC(C)=COc1ccc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2c1.
What is the InChIKey of ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate?
The InChIKey is UQJPGHNOUPWYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4NO5/c1-3-32-22(31)13-34-30-14(2)12-33-18-6-4-15-5-7-19(9-16(15)8-18)35-23-20(25)10-17(11-21(23)26)24(27,28)29/h4-12,30H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate?
ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate has a molecular weight of 513.87 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate is sourced from PubChem (CID 57163334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).