5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile

C25H17N3O2 — CID 171154072

IUPAC5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2cccc3ccccc23)oc1N=CC1=Cc2ccccc2OC1
InChIInChI=1S/C25H17N3O2/c26-14-22-25(27-15-17-12-20-7-2-4-11-23(20)29-16-17)30-24(28-22)13-19-9-5-8-18-6-1-3-10-21(18)19/h1-12,15H,13,16H2
InChIKeyOGJRBZPDCQMIIV-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.47
Rot. Bonds4

About 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile

5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 171154072) has the molecular formula C25H17N3O2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
PubChem CID171154072
Molecular FormulaC25H17N3O2
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2cccc3ccccc23)oc1N=CC1=Cc2ccccc2OC1
InChIInChI=1S/C25H17N3O2/c26-14-22-25(27-15-17-12-20-7-2-4-11-23(20)29-16-17)30-24(28-22)13-19-9-5-8-18-6-1-3-10-21(18)19/h1-12,15H,13,16H2
InChIKeyOGJRBZPDCQMIIV-UHFFFAOYSA-N
XLogP5.47
TPSA71.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (CID 171154072) is 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2cccc3ccccc23)oc1N=CC1=Cc2ccccc2OC1.
What is the InChIKey of 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is OGJRBZPDCQMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O2/c26-14-22-25(27-15-17-12-20-7-2-4-11-23(20)29-16-17)30-24(28-22)13-19-9-5-8-18-6-1-3-10-21(18)19/h1-12,15H,13,16H2.
What are the key properties of 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-chromen-3-ylmethylideneamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171154072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).