1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one

C26H20Cl3F3N2O2 — CID 58083421

IUPAC1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CNc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc2Cl)cc1
InChIInChI=1S/C26H20Cl3F3N2O2/c1-15-2-4-16(5-3-15)8-21(35)14-33-23-9-17(6-7-22(23)29)24-13-25(36-34-24,26(30,31)32)18-10-19(27)12-20(28)11-18/h2-7,9-12,33H,8,13-14H2,1H3
InChIKeyOSSAKKUSWYLQBE-UHFFFAOYSA-N
MW555.81 g/mol
LogP7.76
Rot. Bonds7

About 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one

1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one (PubChem CID 58083421) has the molecular formula C26H20Cl3F3N2O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one
PubChem CID58083421
Molecular FormulaC26H20Cl3F3N2O2
Molecular Weight555.81 g/mol
Exact Mass554.05
IUPAC Name1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one
SMILESCc1ccc(CC(=O)CNc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc2Cl)cc1
InChIInChI=1S/C26H20Cl3F3N2O2/c1-15-2-4-16(5-3-15)8-21(35)14-33-23-9-17(6-7-22(23)29)24-13-25(36-34-24,26(30,31)32)18-10-19(27)12-20(28)11-18/h2-7,9-12,33H,8,13-14H2,1H3
InChIKeyOSSAKKUSWYLQBE-UHFFFAOYSA-N
XLogP7.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one?
The IUPAC name of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one (CID 58083421) is 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one?
The canonical SMILES for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one is Cc1ccc(CC(=O)CNc2cc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc2Cl)cc1.
What is the InChIKey of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one?
The InChIKey is OSSAKKUSWYLQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F3N2O2/c1-15-2-4-16(5-3-15)8-21(35)14-33-23-9-17(6-7-22(23)29)24-13-25(36-34-24,26(30,31)32)18-10-19(27)12-20(28)11-18/h2-7,9-12,33H,8,13-14H2,1H3.
What are the key properties of 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one?
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one has a molecular weight of 555.81 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]anilino]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 58083421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).