2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

C23H10N4O3 — CID 170175090

IUPAC2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2nc3oc(-c4ccccc4)nc3o2)C(=O)c2ccccc21
InChIInChI=1S/C23H10N4O3/c24-11-14(12-25)19-15-8-4-5-9-16(15)20(28)17(19)10-18-26-22-23(29-18)27-21(30-22)13-6-2-1-3-7-13/h1-10H/b17-10-
InChIKeyCCYKJPGNFQUKRY-YVLHZVERSA-N
MW390.36 g/mol
LogP4.56
Rot. Bonds2

About 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 170175090) has the molecular formula C23H10N4O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
PubChem CID170175090
Molecular FormulaC23H10N4O3
Molecular Weight390.36 g/mol
Exact Mass390.08
IUPAC Name2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2nc3oc(-c4ccccc4)nc3o2)C(=O)c2ccccc21
InChIInChI=1S/C23H10N4O3/c24-11-14(12-25)19-15-8-4-5-9-16(15)20(28)17(19)10-18-26-22-23(29-18)27-21(30-22)13-6-2-1-3-7-13/h1-10H/b17-10-
InChIKeyCCYKJPGNFQUKRY-YVLHZVERSA-N
XLogP4.56
TPSA116.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 170175090) is 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2nc3oc(-c4ccccc4)nc3o2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is CCYKJPGNFQUKRY-YVLHZVERSA-N. The full InChI is InChI=1S/C23H10N4O3/c24-11-14(12-25)19-15-8-4-5-9-16(15)20(28)17(19)10-18-26-22-23(29-18)27-21(30-22)13-6-2-1-3-7-13/h1-10H/b17-10-.
What are the key properties of 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 390.36 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170175090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).