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

C19H12ClN3O4 — CID 121248198

IUPAC2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
SMILESCC1(COc2ccc(C#N)cc2)OC(=O)N(c2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C19H12ClN3O4/c1-19(11-26-15-6-2-12(9-21)3-7-15)17(24)23(18(25)27-19)14-5-4-13(10-22)16(20)8-14/h2-8H,11H2,1H3
InChIKeyFEMFPTFYCPWOEE-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.40
Rot. Bonds4

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

2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 121248198) has the molecular formula C19H12ClN3O4 and a molecular weight of 381.78 g/mol. Its IUPAC name is 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID121248198
Molecular FormulaC19H12ClN3O4
Molecular Weight381.78 g/mol
Exact Mass381.05
IUPAC Name2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
SMILESCC1(COc2ccc(C#N)cc2)OC(=O)N(c2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C19H12ClN3O4/c1-19(11-26-15-6-2-12(9-21)3-7-15)17(24)23(18(25)27-19)14-5-4-13(10-22)16(20)8-14/h2-8H,11H2,1H3
InChIKeyFEMFPTFYCPWOEE-UHFFFAOYSA-N
XLogP3.40
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile (CID 121248198) is 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile is CC1(COc2ccc(C#N)cc2)OC(=O)N(c2ccc(C#N)c(Cl)c2)C1=O.
What is the InChIKey of 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is FEMFPTFYCPWOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4/c1-19(11-26-15-6-2-12(9-21)3-7-15)17(24)23(18(25)27-19)14-5-4-13(10-22)16(20)8-14/h2-8H,11H2,1H3.
What are the key properties of 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 381.78 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 121248198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).