[6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide

C22H19N3O2 — CID 58424747

IUPAC[6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide
SMILESN#C/N=C1\CC(CC2CCCO2)Oc2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C22H19N3O2/c23-13-15-3-1-4-16(9-15)17-6-7-22-20(10-17)21(25-14-24)12-19(27-22)11-18-5-2-8-26-18/h1,3-4,6-7,9-10,18-19H,2,5,8,11-12H2/b25-21+
InChIKeyKHXWGVYZJYWGIQ-NJNXFGOHSA-N
MW357.41 g/mol
LogP4.22
Rot. Bonds3

About [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide

[6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide (PubChem CID 58424747) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide.

Molecular Properties

Compound Name[6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide
PubChem CID58424747
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name[6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide
SMILESN#C/N=C1\CC(CC2CCCO2)Oc2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C22H19N3O2/c23-13-15-3-1-4-16(9-15)17-6-7-22-20(10-17)21(25-14-24)12-19(27-22)11-18-5-2-8-26-18/h1,3-4,6-7,9-10,18-19H,2,5,8,11-12H2/b25-21+
InChIKeyKHXWGVYZJYWGIQ-NJNXFGOHSA-N
XLogP4.22
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
The IUPAC name of [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide (CID 58424747) is [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide.
What is the SMILES notation for [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
The canonical SMILES for [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide is N#C/N=C1\CC(CC2CCCO2)Oc2ccc(-c3cccc(C#N)c3)cc21.
What is the InChIKey of [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
The InChIKey is KHXWGVYZJYWGIQ-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H19N3O2/c23-13-15-3-1-4-16(9-15)17-6-7-22-20(10-17)21(25-14-24)12-19(27-22)11-18-5-2-8-26-18/h1,3-4,6-7,9-10,18-19H,2,5,8,11-12H2/b25-21+.
What are the key properties of [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide?
[6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide has a molecular weight of 357.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide is sourced from PubChem (CID 58424747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).