2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate

C24H16FN2O5- — CID 23294849

IUPAC2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate
SMILESCc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)cc(F)c1C#N)C(=O)[O-]
InChIInChI=1S/C24H17FN2O5/c1-14-4-2-3-5-17(14)23(24(28)29)32-21-10-16(9-19(25)18(21)11-26)30-12-15-6-7-20-22(8-15)31-13-27-20/h2-10,13,23H,12H2,1H3,(H,28,29)/p-1
InChIKeyWAJLYZFNIUWBKI-UHFFFAOYSA-M
MW431.40 g/mol
LogP3.60
Rot. Bonds7

About 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate

2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate (PubChem CID 23294849) has the molecular formula C24H16FN2O5- and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate
PubChem CID23294849
Molecular FormulaC24H16FN2O5-
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Name2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate
SMILESCc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)cc(F)c1C#N)C(=O)[O-]
InChIInChI=1S/C24H17FN2O5/c1-14-4-2-3-5-17(14)23(24(28)29)32-21-10-16(9-19(25)18(21)11-26)30-12-15-6-7-20-22(8-15)31-13-27-20/h2-10,13,23H,12H2,1H3,(H,28,29)/p-1
InChIKeyWAJLYZFNIUWBKI-UHFFFAOYSA-M
XLogP3.60
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate?
The IUPAC name of 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate (CID 23294849) is 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate.
What is the SMILES notation for 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate?
The canonical SMILES for 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate is Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)cc(F)c1C#N)C(=O)[O-].
What is the InChIKey of 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate?
The InChIKey is WAJLYZFNIUWBKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17FN2O5/c1-14-4-2-3-5-17(14)23(24(28)29)32-21-10-16(9-19(25)18(21)11-26)30-12-15-6-7-20-22(8-15)31-13-27-20/h2-10,13,23H,12H2,1H3,(H,28,29)/p-1.
What are the key properties of 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate?
2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate has a molecular weight of 431.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzoxazol-6-ylmethoxy)-2-cyano-3-fluorophenoxy]-2-(2-methylphenyl)acetate is sourced from PubChem (CID 23294849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).