2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile

C27H24ClN3O4 — CID 18822760

About 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 18822760) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
• PubChem CID: 18822760
• Molecular Formula: C27H24ClN3O4
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.15
• IUPAC Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
• SMILES: COc1ccc(CCNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)cc1OC
• InChI: InChI=1S/C27H24ClN3O4/c1-32-24-12-7-18(15-25(24)33-2)13-14-30-27-23(16-29)31-26(35-27)19-8-10-21(11-9-19)34-17-20-5-3-4-6-22(20)28/h3-12,15,30H,13-14,17H2,1-2H3
• InChIKey: AUFZAEPEZJYBIC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile (CID 18822760) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile is COc1ccc(CCNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)cc1OC.

What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?

The InChIKey is AUFZAEPEZJYBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-32-24-12-7-18(15-25(24)33-2)13-14-30-27-23(16-29)31-26(35-27)19-8-10-21(11-9-19)34-17-20-5-3-4-6-22(20)28/h3-12,15,30H,13-14,17H2,1-2H3.

What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile?

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 489.96 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).