2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile

C24H21N3O4 — CID 42587526

IUPAC2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc(C)cc4)o3)o2)cc1
InChIInChI=1S/C24H21N3O4/c1-16-3-5-17(6-4-16)14-26-23-21(13-25)27-24(31-23)22-12-11-20(30-22)15-29-19-9-7-18(28-2)8-10-19/h3-12,26H,14-15H2,1-2H3
InChIKeyPKQMNHQBCHUKMG-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.31
Rot. Bonds8

About 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile

2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 42587526) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID42587526
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc(C)cc4)o3)o2)cc1
InChIInChI=1S/C24H21N3O4/c1-16-3-5-17(6-4-16)14-26-23-21(13-25)27-24(31-23)22-12-11-20(30-22)15-29-19-9-7-18(28-2)8-10-19/h3-12,26H,14-15H2,1-2H3
InChIKeyPKQMNHQBCHUKMG-UHFFFAOYSA-N
XLogP5.31
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile (CID 42587526) is 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile is COc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc(C)cc4)o3)o2)cc1.
What is the InChIKey of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is PKQMNHQBCHUKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-16-3-5-17(6-4-16)14-26-23-21(13-25)27-24(31-23)22-12-11-20(30-22)15-29-19-9-7-18(28-2)8-10-19/h3-12,26H,14-15H2,1-2H3.
What are the key properties of 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 415.45 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42587526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).