[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate

C19H13Cl3F3NO3 — CID 87498499

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H13Cl3F3NO3/c20-9-17(27)28-10-11-1-3-12(4-2-11)16-8-18(29-26-16,19(23,24)25)13-5-14(21)7-15(22)6-13/h1-7H,8-10H2
InChIKeyAPUDTKLYRWVVHP-UHFFFAOYSA-N
MW466.67 g/mol
LogP5.86
Rot. Bonds5

About [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate (PubChem CID 87498499) has the molecular formula C19H13Cl3F3NO3 and a molecular weight of 466.67 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate
PubChem CID87498499
Molecular FormulaC19H13Cl3F3NO3
Molecular Weight466.67 g/mol
Exact Mass464.99
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H13Cl3F3NO3/c20-9-17(27)28-10-11-1-3-12(4-2-11)16-8-18(29-26-16,19(23,24)25)13-5-14(21)7-15(22)6-13/h1-7H,8-10H2
InChIKeyAPUDTKLYRWVVHP-UHFFFAOYSA-N
XLogP5.86
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 58223543
CID 59563490
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CID 66784413
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CID 66785507
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CID 67188704
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CID 86631548
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CID 86658525
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CID 86685044

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate (CID 87498499) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate is O=C(CCl)OCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate?
The InChIKey is APUDTKLYRWVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3NO3/c20-9-17(27)28-10-11-1-3-12(4-2-11)16-8-18(29-26-16,19(23,24)25)13-5-14(21)7-15(22)6-13/h1-7H,8-10H2.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate has a molecular weight of 466.67 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate is sourced from PubChem (CID 87498499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).