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

C25H20ClN3O2 — CID 18822744

IUPAC2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)cc1
InChIInChI=1S/C25H20ClN3O2/c1-17-6-8-18(9-7-17)15-28-25-23(14-27)29-24(31-25)19-10-12-21(13-11-19)30-16-20-4-2-3-5-22(20)26/h2-13,28H,15-16H2,1H3
InChIKeyZJBCTLRTIQFXTO-UHFFFAOYSA-N
MW429.91 g/mol
LogP6.37
Rot. Bonds7

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

2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile (PubChem CID 18822744) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
PubChem CID18822744
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)cc1
InChIInChI=1S/C25H20ClN3O2/c1-17-6-8-18(9-7-17)15-28-25-23(14-27)29-24(31-25)19-10-12-21(13-11-19)30-16-20-4-2-3-5-22(20)26/h2-13,28H,15-16H2,1H3
InChIKeyZJBCTLRTIQFXTO-UHFFFAOYSA-N
XLogP6.37
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile (CID 18822744) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile is Cc1ccc(CNc2oc(-c3ccc(OCc4ccccc4Cl)cc3)nc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
The InChIKey is ZJBCTLRTIQFXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-17-6-8-18(9-7-17)15-28-25-23(14-27)29-24(31-25)19-10-12-21(13-11-19)30-16-20-4-2-3-5-22(20)26/h2-13,28H,15-16H2,1H3.
What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile?
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile has a molecular weight of 429.91 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(4-methylphenyl)methylamino]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).