5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole

C23H20F2N2O3 — CID 118183167

IUPAC5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole
SMILESCCC(F)(F)Oc1ccc(-c2ccc3onc(OCc4ncccc4C)c3c2)cc1
InChIInChI=1S/C23H20F2N2O3/c1-3-23(24,25)29-18-9-6-16(7-10-18)17-8-11-21-19(13-17)22(27-30-21)28-14-20-15(2)5-4-12-26-20/h4-13H,3,14H2,1-2H3
InChIKeyMIEGNMSINREZDO-UHFFFAOYSA-N
MW410.42 g/mol
LogP6.16
Rot. Bonds7

About 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole

5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole (PubChem CID 118183167) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole
PubChem CID118183167
Molecular FormulaC23H20F2N2O3
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole
SMILESCCC(F)(F)Oc1ccc(-c2ccc3onc(OCc4ncccc4C)c3c2)cc1
InChIInChI=1S/C23H20F2N2O3/c1-3-23(24,25)29-18-9-6-16(7-10-18)17-8-11-21-19(13-17)22(27-30-21)28-14-20-15(2)5-4-12-26-20/h4-13H,3,14H2,1-2H3
InChIKeyMIEGNMSINREZDO-UHFFFAOYSA-N
XLogP6.16
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole?
The IUPAC name of 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole (CID 118183167) is 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole.
What is the SMILES notation for 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole?
The canonical SMILES for 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole is CCC(F)(F)Oc1ccc(-c2ccc3onc(OCc4ncccc4C)c3c2)cc1.
What is the InChIKey of 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole?
The InChIKey is MIEGNMSINREZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c1-3-23(24,25)29-18-9-6-16(7-10-18)17-8-11-21-19(13-17)22(27-30-21)28-14-20-15(2)5-4-12-26-20/h4-13H,3,14H2,1-2H3.
What are the key properties of 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole?
5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole has a molecular weight of 410.42 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoropropoxy)phenyl]-3-[(3-methyl-2-pyridinyl)methoxy]-1,2-benzoxazole is sourced from PubChem (CID 118183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).