4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile

C19H12ClN3O4 — CID 140721773

IUPAC4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(N2C(=O)OC(C)(COc3ccc(C#N)cc3)C2=O)cc1Cl
InChIInChI=1S/C19H12ClN3O4/c1-19(11-26-14-6-3-12(10-21)4-7-14)17(24)23(18(25)27-19)13-5-8-16(22-2)15(20)9-13/h3-9H,11H2,1H3
InChIKeyPOMYABUBUMVUKG-UHFFFAOYSA-N
MW381.78 g/mol
LogP4.08
Rot. Bonds4

About 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile

4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile (PubChem CID 140721773) has the molecular formula C19H12ClN3O4 and a molecular weight of 381.78 g/mol. Its IUPAC name is 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile
PubChem CID140721773
Molecular FormulaC19H12ClN3O4
Molecular Weight381.78 g/mol
Exact Mass381.05
IUPAC Name4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(N2C(=O)OC(C)(COc3ccc(C#N)cc3)C2=O)cc1Cl
InChIInChI=1S/C19H12ClN3O4/c1-19(11-26-14-6-3-12(10-21)4-7-14)17(24)23(18(25)27-19)13-5-8-16(22-2)15(20)9-13/h3-9H,11H2,1H3
InChIKeyPOMYABUBUMVUKG-UHFFFAOYSA-N
XLogP4.08
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile (CID 140721773) is 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile is [C-]#[N+]c1ccc(N2C(=O)OC(C)(COc3ccc(C#N)cc3)C2=O)cc1Cl.
What is the InChIKey of 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
The InChIKey is POMYABUBUMVUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4/c1-19(11-26-14-6-3-12(10-21)4-7-14)17(24)23(18(25)27-19)13-5-8-16(22-2)15(20)9-13/h3-9H,11H2,1H3.
What are the key properties of 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile?
4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile has a molecular weight of 381.78 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 140721773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).