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

C19H13Cl3F3NO3 — CID 87302806

IUPAC[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C19H13Cl3F3NO3/c1-10(27)28-9-12-3-2-11(4-16(12)22)17-8-18(29-26-17,19(23,24)25)13-5-14(20)7-15(21)6-13/h2-7H,8-9H2,1H3
InChIKeyCTSHVLYZUULWPA-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.29
Rot. Bonds4

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

[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate (PubChem CID 87302806) has the molecular formula C19H13Cl3F3NO3 and a molecular weight of 466.67 g/mol. Its IUPAC name is [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate
PubChem CID87302806
Molecular FormulaC19H13Cl3F3NO3
Molecular Weight466.67 g/mol
Exact Mass464.99
IUPAC Name[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C19H13Cl3F3NO3/c1-10(27)28-9-12-3-2-11(4-16(12)22)17-8-18(29-26-17,19(23,24)25)13-5-14(20)7-15(21)6-13/h2-7H,8-9H2,1H3
InChIKeyCTSHVLYZUULWPA-UHFFFAOYSA-N
XLogP6.29
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
The IUPAC name of [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate (CID 87302806) is [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
The canonical SMILES for [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
The InChIKey is CTSHVLYZUULWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3NO3/c1-10(27)28-9-12-3-2-11(4-16(12)22)17-8-18(29-26-17,19(23,24)25)13-5-14(20)7-15(21)6-13/h2-7H,8-9H2,1H3.
What are the key properties of [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate has a molecular weight of 466.67 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 87302806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).