[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone

C29H25N3O3 — CID 22009790

IUPAC[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-c2nc(COc3cccc(CCCn4ccnc4)c3)co2)cc1
InChIInChI=1S/C29H25N3O3/c33-28(23-8-2-1-3-9-23)24-11-13-25(14-12-24)29-31-26(20-35-29)19-34-27-10-4-6-22(18-27)7-5-16-32-17-15-30-21-32/h1-4,6,8-15,17-18,20-21H,5,7,16,19H2
InChIKeyPORYIQTYMFKMNX-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.98
Rot. Bonds10

About [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone

[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone (PubChem CID 22009790) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone
PubChem CID22009790
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-c2nc(COc3cccc(CCCn4ccnc4)c3)co2)cc1
InChIInChI=1S/C29H25N3O3/c33-28(23-8-2-1-3-9-23)24-11-13-25(14-12-24)29-31-26(20-35-29)19-34-27-10-4-6-22(18-27)7-5-16-32-17-15-30-21-32/h1-4,6,8-15,17-18,20-21H,5,7,16,19H2
InChIKeyPORYIQTYMFKMNX-UHFFFAOYSA-N
XLogP5.98
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone (CID 22009790) is [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(-c2nc(COc3cccc(CCCn4ccnc4)c3)co2)cc1.
What is the InChIKey of [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone?
The InChIKey is PORYIQTYMFKMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c33-28(23-8-2-1-3-9-23)24-11-13-25(14-12-24)29-31-26(20-35-29)19-34-27-10-4-6-22(18-27)7-5-16-32-17-15-30-21-32/h1-4,6,8-15,17-18,20-21H,5,7,16,19H2.
What are the key properties of [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone?
[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone has a molecular weight of 463.54 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 22009790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).