4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile

C24H16N2O3 — CID 174994034

IUPAC4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile
SMILESN#Cc1ccc(C(=C2OC(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1
InChIInChI=1S/C24H16N2O3/c25-15-17-11-13-20(14-12-17)21(19-9-5-2-6-10-19)22-23(27)26(24(28)29-22)16-18-7-3-1-4-8-18/h1-14H,16H2
InChIKeyUJDXZOZWQYBBIJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.50
Rot. Bonds4

About 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile

4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile (PubChem CID 174994034) has the molecular formula C24H16N2O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile
PubChem CID174994034
Molecular FormulaC24H16N2O3
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Name4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile
SMILESN#Cc1ccc(C(=C2OC(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1
InChIInChI=1S/C24H16N2O3/c25-15-17-11-13-20(14-12-17)21(19-9-5-2-6-10-19)22-23(27)26(24(28)29-22)16-18-7-3-1-4-8-18/h1-14H,16H2
InChIKeyUJDXZOZWQYBBIJ-UHFFFAOYSA-N
XLogP4.50
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile?
The IUPAC name of 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile (CID 174994034) is 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile is N#Cc1ccc(C(=C2OC(=O)N(Cc3ccccc3)C2=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile?
The InChIKey is UJDXZOZWQYBBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3/c25-15-17-11-13-20(14-12-17)21(19-9-5-2-6-10-19)22-23(27)26(24(28)29-22)16-18-7-3-1-4-8-18/h1-14H,16H2.
What are the key properties of 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile?
4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile has a molecular weight of 380.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-2,4-dioxo-1,3-oxazolidin-5-ylidene)-phenylmethyl]benzonitrile is sourced from PubChem (CID 174994034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).