3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C27H25Cl2FN4O4 — CID 175427501

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 175427501) has the molecular formula C27H25Cl2FN4O4 and a molecular weight of 559.43 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 175427501
• Molecular Formula: C27H25Cl2FN4O4
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.12
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3C(=O)OCC3CF)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C27H25Cl2FN4O4/c1-27(2,19-11-17(14-31)24(23(29)12-19)36-10-8-28)18-3-5-22(6-4-18)37-15-20-7-9-32-25(33-20)34-21(13-30)16-38-26(34)35/h3-7,9,11-12,21H,8,10,13,15-16H2,1-2H3
• InChIKey: RKHNOMXQNQQSOH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 97.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 175427501) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3C(=O)OCC3CF)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is RKHNOMXQNQQSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O4/c1-27(2,19-11-17(14-31)24(23(29)12-19)36-10-8-28)18-3-5-22(6-4-18)37-15-20-7-9-32-25(33-20)34-21(13-30)16-38-26(34)35/h3-7,9,11-12,21H,8,10,13,15-16H2,1-2H3.

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 559.43 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 175427501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).