5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

C19H13ClFN3O3 — CID 118161861

IUPAC5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13ClFN3O3/c1-25-16-9-17-13(8-12(16)11-3-4-15(21)14(20)7-11)19(24-27-17)26-10-18-22-5-2-6-23-18/h2-9H,10H2,1H3
InChIKeyAVHHUTDHXCOHCV-UHFFFAOYSA-N
MW385.78 g/mol
LogP4.66
Rot. Bonds5

About 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161861) has the molecular formula C19H13ClFN3O3 and a molecular weight of 385.78 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161861
Molecular FormulaC19H13ClFN3O3
Molecular Weight385.78 g/mol
Exact Mass385.06
IUPAC Name5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H13ClFN3O3/c1-25-16-9-17-13(8-12(16)11-3-4-15(21)14(20)7-11)19(24-27-17)26-10-18-22-5-2-6-23-18/h2-9H,10H2,1H3
InChIKeyAVHHUTDHXCOHCV-UHFFFAOYSA-N
XLogP4.66
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161861) is 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is COc1cc2onc(OCc3ncccn3)c2cc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is AVHHUTDHXCOHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3/c1-25-16-9-17-13(8-12(16)11-3-4-15(21)14(20)7-11)19(24-27-17)26-10-18-22-5-2-6-23-18/h2-9H,10H2,1H3.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 385.78 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-6-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).