2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole

C28H20N2O3 — CID 12678092

IUPAC2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(COCc4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C28H20N2O3/c1-3-7-25-23(5-1)29-27(32-25)21-13-9-19(10-14-21)17-31-18-20-11-15-22(16-12-20)28-30-24-6-2-4-8-26(24)33-28/h1-16H,17-18H2
InChIKeyFZEPHAUHSDFTTD-UHFFFAOYSA-N
MW432.48 g/mol
LogP7.02
Rot. Bonds6

About 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole

2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole (PubChem CID 12678092) has the molecular formula C28H20N2O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole
PubChem CID12678092
Molecular FormulaC28H20N2O3
Molecular Weight432.48 g/mol
Exact Mass432.15
IUPAC Name2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(COCc4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C28H20N2O3/c1-3-7-25-23(5-1)29-27(32-25)21-13-9-19(10-14-21)17-31-18-20-11-15-22(16-12-20)28-30-24-6-2-4-8-26(24)33-28/h1-16H,17-18H2
InChIKeyFZEPHAUHSDFTTD-UHFFFAOYSA-N
XLogP7.02
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole (CID 12678092) is 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(COCc4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole?
The InChIKey is FZEPHAUHSDFTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O3/c1-3-7-25-23(5-1)29-27(32-25)21-13-9-19(10-14-21)17-31-18-20-11-15-22(16-12-20)28-30-24-6-2-4-8-26(24)33-28/h1-16H,17-18H2.
What are the key properties of 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole?
2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole has a molecular weight of 432.48 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 12678092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).