4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole

C35H33NO3 — CID 22633487

IUPAC4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole
SMILESCC/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIInChI=1S/C35H33NO3/c1-3-4-13-30-20-21-32(38-25-27-11-7-5-8-12-27)24-34(30)37-23-22-33-26(2)39-35(36-33)31-18-16-29(17-19-31)28-14-9-6-10-15-28/h4-21,24H,3,22-23,25H2,1-2H3/b13-4+
InChIKeyAFXQKEXPLOQNPE-YIXHJXPBSA-N
MW515.65 g/mol
LogP8.94
Rot. Bonds11

About 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole

4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole (PubChem CID 22633487) has the molecular formula C35H33NO3 and a molecular weight of 515.65 g/mol. Its IUPAC name is 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole
PubChem CID22633487
Molecular FormulaC35H33NO3
Molecular Weight515.65 g/mol
Exact Mass515.25
IUPAC Name4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole
SMILESCC/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIInChI=1S/C35H33NO3/c1-3-4-13-30-20-21-32(38-25-27-11-7-5-8-12-27)24-34(30)37-23-22-33-26(2)39-35(36-33)31-18-16-29(17-19-31)28-14-9-6-10-15-28/h4-21,24H,3,22-23,25H2,1-2H3/b13-4+
InChIKeyAFXQKEXPLOQNPE-YIXHJXPBSA-N
XLogP8.94
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole?
The IUPAC name of 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole (CID 22633487) is 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole is CC/C=C/c1ccc(OCc2ccccc2)cc1OCCc1nc(-c2ccc(-c3ccccc3)cc2)oc1C.
What is the InChIKey of 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole?
The InChIKey is AFXQKEXPLOQNPE-YIXHJXPBSA-N. The full InChI is InChI=1S/C35H33NO3/c1-3-4-13-30-20-21-32(38-25-27-11-7-5-8-12-27)24-34(30)37-23-22-33-26(2)39-35(36-33)31-18-16-29(17-19-31)28-14-9-6-10-15-28/h4-21,24H,3,22-23,25H2,1-2H3/b13-4+.
What are the key properties of 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole?
4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole has a molecular weight of 515.65 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(E)-but-1-enyl]-5-phenylmethoxyphenoxy]ethyl]-5-methyl-2-(4-phenylphenyl)-1,3-oxazole is sourced from PubChem (CID 22633487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).