tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

C25H20Cl2F3NO3 — CID 58498015

IUPACtert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cccc12
InChIInChI=1S/C25H20Cl2F3NO3/c1-23(2,3)33-22(32)20-9-5-6-17-18(20)7-4-8-19(17)21-13-24(34-31-21,25(28,29)30)14-10-15(26)12-16(27)11-14/h4-12H,13H2,1-3H3
InChIKeyKDKZJWZXVCQTLA-UHFFFAOYSA-N
MW510.34 g/mol
LogP7.68
Rot. Bonds3

About tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 58498015) has the molecular formula C25H20Cl2F3NO3 and a molecular weight of 510.34 g/mol. Its IUPAC name is tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID58498015
Molecular FormulaC25H20Cl2F3NO3
Molecular Weight510.34 g/mol
Exact Mass509.08
IUPAC Nametert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cccc12
InChIInChI=1S/C25H20Cl2F3NO3/c1-23(2,3)33-22(32)20-9-5-6-17-18(20)7-4-8-19(17)21-13-24(34-31-21,25(28,29)30)14-10-15(26)12-16(27)11-14/h4-12H,13H2,1-3H3
InChIKeyKDKZJWZXVCQTLA-UHFFFAOYSA-N
XLogP7.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 58498015) is tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is CC(C)(C)OC(=O)c1cccc2c(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cccc12.
What is the InChIKey of tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is KDKZJWZXVCQTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F3NO3/c1-23(2,3)33-22(32)20-9-5-6-17-18(20)7-4-8-19(17)21-13-24(34-31-21,25(28,29)30)14-10-15(26)12-16(27)11-14/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 510.34 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 58498015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).