(2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate

C22H24Cl2N2O4 — CID 155781774

About (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate

(2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate (PubChem CID 155781774) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate
• PubChem CID: 155781774
• Molecular Formula: C22H24Cl2N2O4
• Molecular Weight: 451.35 g/mol
• Exact Mass: 450.11
• IUPAC Name: (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate
• SMILES: COc1ccc(Oc2c(Cl)cc(NC(=O)OCC(C)(C)C#N)cc2Cl)cc1C(C)C
• InChI: InChI=1S/C22H24Cl2N2O4/c1-13(2)16-10-15(6-7-19(16)28-5)30-20-17(23)8-14(9-18(20)24)26-21(27)29-12-22(3,4)11-25/h6-10,13H,12H2,1-5H3,(H,26,27)
• InChIKey: LJGKKZXQBBQRKG-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 80.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.35
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

The IUPAC name of (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate (CID 155781774) is (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate.

What is the SMILES notation for (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

The canonical SMILES for (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate is COc1ccc(Oc2c(Cl)cc(NC(=O)OCC(C)(C)C#N)cc2Cl)cc1C(C)C.

What is the InChIKey of (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

The InChIKey is LJGKKZXQBBQRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-13(2)16-10-15(6-7-19(16)28-5)30-20-17(23)8-14(9-18(20)24)26-21(27)29-12-22(3,4)11-25/h6-10,13H,12H2,1-5H3,(H,26,27).

What are the key properties of (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate?

(2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate has a molecular weight of 451.35 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyano-2-methylpropyl) N-[3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)phenyl]carbamate is sourced from PubChem (CID 155781774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).