7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole

C20H15F2N3O3 — CID 89478640

IUPAC7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
SMILESCOc1ccccc1-c1noc2c(-c3cncnc3OCC(F)F)cccc12
InChIInChI=1S/C20H15F2N3O3/c1-26-16-8-3-2-5-13(16)18-14-7-4-6-12(19(14)28-25-18)15-9-23-11-24-20(15)27-10-17(21)22/h2-9,11,17H,10H2,1H3
InChIKeyLXAZFJMFDPOUHR-UHFFFAOYSA-N
MW383.35 g/mol
LogP4.60
Rot. Bonds6

About 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole

7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole (PubChem CID 89478640) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole.

Molecular Properties

Compound Name7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
PubChem CID89478640
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Name7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
SMILESCOc1ccccc1-c1noc2c(-c3cncnc3OCC(F)F)cccc12
InChIInChI=1S/C20H15F2N3O3/c1-26-16-8-3-2-5-13(16)18-14-7-4-6-12(19(14)28-25-18)15-9-23-11-24-20(15)27-10-17(21)22/h2-9,11,17H,10H2,1H3
InChIKeyLXAZFJMFDPOUHR-UHFFFAOYSA-N
XLogP4.60
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole?
The IUPAC name of 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole (CID 89478640) is 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole.
What is the SMILES notation for 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole?
The canonical SMILES for 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole is COc1ccccc1-c1noc2c(-c3cncnc3OCC(F)F)cccc12.
What is the InChIKey of 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole?
The InChIKey is LXAZFJMFDPOUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c1-26-16-8-3-2-5-13(16)18-14-7-4-6-12(19(14)28-25-18)15-9-23-11-24-20(15)27-10-17(21)22/h2-9,11,17H,10H2,1H3.
What are the key properties of 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole?
7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole has a molecular weight of 383.35 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,2-difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole is sourced from PubChem (CID 89478640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).