methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

C23H13F8NO3 — CID 87169593

IUPACmethyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(F)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H13F8NO3/c1-34-20(33)15-7-6-14(12-4-2-3-5-13(12)15)18-10-21(35-32-18,23(29,30)31)11-8-16(22(26,27)28)19(25)17(24)9-11/h2-9H,10H2,1H3
InChIKeySINKCXNWOCTZCN-UHFFFAOYSA-N
MW503.35 g/mol
LogP6.51
Rot. Bonds3

About methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate

methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (PubChem CID 87169593) has the molecular formula C23H13F8NO3 and a molecular weight of 503.35 g/mol. Its IUPAC name is methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
PubChem CID87169593
Molecular FormulaC23H13F8NO3
Molecular Weight503.35 g/mol
Exact Mass503.08
IUPAC Namemethyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(C2=NOC(c3cc(F)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H13F8NO3/c1-34-20(33)15-7-6-14(12-4-2-3-5-13(12)15)18-10-21(35-32-18,23(29,30)31)11-8-16(22(26,27)28)19(25)17(24)9-11/h2-9H,10H2,1H3
InChIKeySINKCXNWOCTZCN-UHFFFAOYSA-N
XLogP6.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate (CID 87169593) is methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is COC(=O)c1ccc(C2=NOC(c3cc(F)c(F)c(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
The InChIKey is SINKCXNWOCTZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F8NO3/c1-34-20(33)15-7-6-14(12-4-2-3-5-13(12)15)18-10-21(35-32-18,23(29,30)31)11-8-16(22(26,27)28)19(25)17(24)9-11/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate?
methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate has a molecular weight of 503.35 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3,4-difluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylate is sourced from PubChem (CID 87169593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).