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

C24H20ClN3O3 — CID 44616185

IUPAC5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)o2)cc1C
InChIInChI=1S/C24H20ClN3O3/c1-15-7-8-18(11-16(15)2)29-14-19-9-10-22(30-19)24-28-21(12-26)23(31-24)27-13-17-5-3-4-6-20(17)25/h3-11,27H,13-14H2,1-2H3
InChIKeyYLTQUPRZTYJZPP-UHFFFAOYSA-N
MW433.90 g/mol
LogP6.27
Rot. Bonds7

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

5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 44616185) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID44616185
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)o2)cc1C
InChIInChI=1S/C24H20ClN3O3/c1-15-7-8-18(11-16(15)2)29-14-19-9-10-22(30-19)24-28-21(12-26)23(31-24)27-13-17-5-3-4-6-20(17)25/h3-11,27H,13-14H2,1-2H3
InChIKeyYLTQUPRZTYJZPP-UHFFFAOYSA-N
XLogP6.27
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 44616185) is 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccccc4Cl)o3)o2)cc1C.
What is the InChIKey of 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is YLTQUPRZTYJZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-15-7-8-18(11-16(15)2)29-14-19-9-10-22(30-19)24-28-21(12-26)23(31-24)27-13-17-5-3-4-6-20(17)25/h3-11,27H,13-14H2,1-2H3.
What are the key properties of 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 433.90 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylamino]-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 44616185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).