2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile

C26H30Cl2N2O3 — CID 162031098

IUPAC2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
SMILESCO/C=C(\C#N)Oc1cc(Cl)c(C)cc1C(C)C.Cc1cc(C(C)C)c(OCC#N)cc1Cl
InChIInChI=1S/C14H16ClNO2.C12H14ClNO/c1-9(2)12-5-10(3)13(15)6-14(12)18-11(7-16)8-17-4;1-8(2)10-6-9(3)11(13)7-12(10)15-5-4-14/h5-6,8-9H,1-4H3;6-8H,5H2,1-3H3/b11-8+;
InChIKeyYWANLSVBUMDFNA-YGCVIUNWSA-N
MW489.44 g/mol
LogP7.84
Rot. Bonds7

About 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile

2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile (PubChem CID 162031098) has the molecular formula C26H30Cl2N2O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
PubChem CID162031098
Molecular FormulaC26H30Cl2N2O3
Molecular Weight489.44 g/mol
Exact Mass488.16
IUPAC Name2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
SMILESCO/C=C(\C#N)Oc1cc(Cl)c(C)cc1C(C)C.Cc1cc(C(C)C)c(OCC#N)cc1Cl
InChIInChI=1S/C14H16ClNO2.C12H14ClNO/c1-9(2)12-5-10(3)13(15)6-14(12)18-11(7-16)8-17-4;1-8(2)10-6-9(3)11(13)7-12(10)15-5-4-14/h5-6,8-9H,1-4H3;6-8H,5H2,1-3H3/b11-8+;
InChIKeyYWANLSVBUMDFNA-YGCVIUNWSA-N
XLogP7.84
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
The IUPAC name of 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile (CID 162031098) is 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile.
What is the SMILES notation for 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
The canonical SMILES for 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile is CO/C=C(\C#N)Oc1cc(Cl)c(C)cc1C(C)C.Cc1cc(C(C)C)c(OCC#N)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
The InChIKey is YWANLSVBUMDFNA-YGCVIUNWSA-N. The full InChI is InChI=1S/C14H16ClNO2.C12H14ClNO/c1-9(2)12-5-10(3)13(15)6-14(12)18-11(7-16)8-17-4;1-8(2)10-6-9(3)11(13)7-12(10)15-5-4-14/h5-6,8-9H,1-4H3;6-8H,5H2,1-3H3/b11-8+;.
What are the key properties of 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile has a molecular weight of 489.44 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 162031098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).