4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole

C28H25N3O2 — CID 139970266

IUPAC4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccc3cc(CCCn4ccnc4)ccc3c2)co1)\c1ccccc1
InChIInChI=1S/C28H25N3O2/c1-2-5-22(6-3-1)9-13-28-30-26(20-33-28)19-32-27-12-11-24-17-23(8-10-25(24)18-27)7-4-15-31-16-14-29-21-31/h1-3,5-6,8-14,16-18,20-21H,4,7,15,19H2/b13-9+
InChIKeyLDOFOJQJNRFQHS-UKTHLTGXSA-N
MW435.53 g/mol
LogP6.41
Rot. Bonds9

About 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole

4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole (PubChem CID 139970266) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole
PubChem CID139970266
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC Name4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole
SMILESC(=C/c1nc(COc2ccc3cc(CCCn4ccnc4)ccc3c2)co1)\c1ccccc1
InChIInChI=1S/C28H25N3O2/c1-2-5-22(6-3-1)9-13-28-30-26(20-33-28)19-32-27-12-11-24-17-23(8-10-25(24)18-27)7-4-15-31-16-14-29-21-31/h1-3,5-6,8-14,16-18,20-21H,4,7,15,19H2/b13-9+
InChIKeyLDOFOJQJNRFQHS-UKTHLTGXSA-N
XLogP6.41
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole?
The IUPAC name of 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole (CID 139970266) is 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole is C(=C/c1nc(COc2ccc3cc(CCCn4ccnc4)ccc3c2)co1)\c1ccccc1.
What is the InChIKey of 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole?
The InChIKey is LDOFOJQJNRFQHS-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-2-5-22(6-3-1)9-13-28-30-26(20-33-28)19-32-27-12-11-24-17-23(8-10-25(24)18-27)7-4-15-31-16-14-29-21-31/h1-3,5-6,8-14,16-18,20-21H,4,7,15,19H2/b13-9+.
What are the key properties of 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole?
4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole has a molecular weight of 435.53 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole is sourced from PubChem (CID 139970266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).