4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid

C22H14Cl2F3NO3 — CID 58338631

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc2c1C(=O)O
InChIInChI=1S/C22H14Cl2F3NO3/c1-11-6-17(15-4-2-3-5-16(15)19(11)20(29)30)18-10-21(31-28-18,22(25,26)27)12-7-13(23)9-14(24)8-12/h2-9H,10H2,1H3,(H,29,30)
InChIKeyRZGSIKJAQZDXEG-UHFFFAOYSA-N
MW468.26 g/mol
LogP6.74
Rot. Bonds3

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid (PubChem CID 58338631) has the molecular formula C22H14Cl2F3NO3 and a molecular weight of 468.26 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
PubChem CID58338631
Molecular FormulaC22H14Cl2F3NO3
Molecular Weight468.26 g/mol
Exact Mass467.03
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc2c1C(=O)O
InChIInChI=1S/C22H14Cl2F3NO3/c1-11-6-17(15-4-2-3-5-16(15)19(11)20(29)30)18-10-21(31-28-18,22(25,26)27)12-7-13(23)9-14(24)8-12/h2-9H,10H2,1H3,(H,29,30)
InChIKeyRZGSIKJAQZDXEG-UHFFFAOYSA-N
XLogP6.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.26
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid (CID 58338631) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc2c1C(=O)O.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
The InChIKey is RZGSIKJAQZDXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3NO3/c1-11-6-17(15-4-2-3-5-16(15)19(11)20(29)30)18-10-21(31-28-18,22(25,26)27)12-7-13(23)9-14(24)8-12/h2-9H,10H2,1H3,(H,29,30).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylnaphthalene-1-carboxylic acid has a molecular weight of 468.26 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-2-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 58338631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).