ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate

C22H20Cl3FN2O4 — CID 58468246

IUPACethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)ccc1F
InChIInChI=1S/C22H20Cl3FN2O4/c1-3-31-20(30)9-19(29)27-11-13-6-12(4-5-17(13)26)18-10-22(2,32-28-18)14-7-15(23)21(25)16(24)8-14/h4-8H,3,9-11H2,1-2H3,(H,27,29)
InChIKeyMYELTFAVWSPWKF-UHFFFAOYSA-N
MW501.77 g/mol
LogP5.40
Rot. Bonds7

About ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate

ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate (PubChem CID 58468246) has the molecular formula C22H20Cl3FN2O4 and a molecular weight of 501.77 g/mol. Its IUPAC name is ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate
PubChem CID58468246
Molecular FormulaC22H20Cl3FN2O4
Molecular Weight501.77 g/mol
Exact Mass500.05
IUPAC Nameethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1cc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)ccc1F
InChIInChI=1S/C22H20Cl3FN2O4/c1-3-31-20(30)9-19(29)27-11-13-6-12(4-5-17(13)26)18-10-22(2,32-28-18)14-7-15(23)21(25)16(24)8-14/h4-8H,3,9-11H2,1-2H3,(H,27,29)
InChIKeyMYELTFAVWSPWKF-UHFFFAOYSA-N
XLogP5.40
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.77
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate (CID 58468246) is ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1cc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)ccc1F.
What is the InChIKey of ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate?
The InChIKey is MYELTFAVWSPWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3FN2O4/c1-3-31-20(30)9-19(29)27-11-13-6-12(4-5-17(13)26)18-10-22(2,32-28-18)14-7-15(23)21(25)16(24)8-14/h4-8H,3,9-11H2,1-2H3,(H,27,29).
What are the key properties of ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate?
ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate has a molecular weight of 501.77 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate is sourced from PubChem (CID 58468246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).