4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid

C22H11Cl2F6NO3 — CID 87169698

IUPAC4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C22H11Cl2F6NO3/c23-16-8-10(7-15(18(16)24)21(25,26)27)20(22(28,29)30)9-17(31-34-20)13-5-6-14(19(32)33)12-4-2-1-3-11(12)13/h1-8H,9H2,(H,32,33)
InChIKeyPQKXYTFBPBMBHR-UHFFFAOYSA-N
MW522.23 g/mol
LogP7.45
Rot. Bonds3

About 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid

4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid (PubChem CID 87169698) has the molecular formula C22H11Cl2F6NO3 and a molecular weight of 522.23 g/mol. Its IUPAC name is 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
PubChem CID87169698
Molecular FormulaC22H11Cl2F6NO3
Molecular Weight522.23 g/mol
Exact Mass521.00
IUPAC Name4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C22H11Cl2F6NO3/c23-16-8-10(7-15(18(16)24)21(25,26)27)20(22(28,29)30)9-17(31-34-20)13-5-6-14(19(32)33)12-4-2-1-3-11(12)13/h1-8H,9H2,(H,32,33)
InChIKeyPQKXYTFBPBMBHR-UHFFFAOYSA-N
XLogP7.45
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid 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 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid (CID 87169698) is 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is PQKXYTFBPBMBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2F6NO3/c23-16-8-10(7-15(18(16)24)21(25,26)27)20(22(28,29)30)9-17(31-34-20)13-5-6-14(19(32)33)12-4-2-1-3-11(12)13/h1-8H,9H2,(H,32,33).
What are the key properties of 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid?
4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid has a molecular weight of 522.23 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 87169698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).