2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole

C35H31N3O3 — CID 22009651

IUPAC2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole
SMILESc1ccc(C(Oc2ccc(-c3nc(COc4ccc(CCCn5ccnc5)cc4)co3)cc2)c2ccccc2)cc1
InChIInChI=1S/C35H31N3O3/c1-3-9-28(10-4-1)34(29-11-5-2-6-12-29)41-33-19-15-30(16-20-33)35-37-31(25-40-35)24-39-32-17-13-27(14-18-32)8-7-22-38-23-21-36-26-38/h1-6,9-21,23,25-26,34H,7-8,22,24H2
InChIKeyGWNROEPDPSBWOO-UHFFFAOYSA-N
MW541.65 g/mol
LogP7.92
Rot. Bonds12

About 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole

2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole (PubChem CID 22009651) has the molecular formula C35H31N3O3 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole
PubChem CID22009651
Molecular FormulaC35H31N3O3
Molecular Weight541.65 g/mol
Exact Mass541.24
IUPAC Name2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole
SMILESc1ccc(C(Oc2ccc(-c3nc(COc4ccc(CCCn5ccnc5)cc4)co3)cc2)c2ccccc2)cc1
InChIInChI=1S/C35H31N3O3/c1-3-9-28(10-4-1)34(29-11-5-2-6-12-29)41-33-19-15-30(16-20-33)35-37-31(25-40-35)24-39-32-17-13-27(14-18-32)8-7-22-38-23-21-36-26-38/h1-6,9-21,23,25-26,34H,7-8,22,24H2
InChIKeyGWNROEPDPSBWOO-UHFFFAOYSA-N
XLogP7.92
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(2-phenylethyl)-1,3-oxazole
CID 22009780
[4-[4-[[3-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazol-2-yl]phenyl]-phenylmethanone
CID 22009790
4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(4-methylthiophen-2-yl)-1,3-oxazole
CID 22009852
2-cyclohexyl-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole
CID 22009588
4-[[6-(3-imidazol-1-ylpropyl)naphthalen-2-yl]oxymethyl]-2-[(E)-2-phenylethenyl]-1,3-oxazole
CID 139970266
2-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-4-thiophen-2-yl-1,3-oxazole
CID 22009726
4-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-oxazole
CID 47281616
4-[[2-chloro-4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
CID 22009593
4-[[4-(3-imidazol-1-ylpropyl)-2-methoxyphenoxy]methyl]-2-(5-methylthiophen-2-yl)-1,3-oxazole
CID 22009601
2-phenyl-4-[(4-propoxyphenoxy)methyl]-1,3-oxazole
CID 112787746
1-(8-phenyloctyl)imidazole
CID 102394184
4-[[4-(benzenesulfonyl)phenoxy]methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 51117274

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole (CID 22009651) is 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole is c1ccc(C(Oc2ccc(-c3nc(COc4ccc(CCCn5ccnc5)cc4)co3)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole?
The InChIKey is GWNROEPDPSBWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O3/c1-3-9-28(10-4-1)34(29-11-5-2-6-12-29)41-33-19-15-30(16-20-33)35-37-31(25-40-35)24-39-32-17-13-27(14-18-32)8-7-22-38-23-21-36-26-38/h1-6,9-21,23,25-26,34H,7-8,22,24H2.
What are the key properties of 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole?
2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole has a molecular weight of 541.65 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydryloxyphenyl)-4-[[4-(3-imidazol-1-ylpropyl)phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 22009651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).