[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate

C23H18ClNO3 — CID 3602953

IUPAC[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H18ClNO3/c1-23(2,28-21-13-9-19(24)10-14-21)22(26)27-20-11-7-18(8-12-20)17-5-3-16(15-25)4-6-17/h3-14H,1-2H3
InChIKeyYXTYRIDORJVFJF-UHFFFAOYSA-N
MW391.85 g/mol
LogP5.64
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate

[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 3602953) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID3602953
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H18ClNO3/c1-23(2,28-21-13-9-19(24)10-14-21)22(26)27-20-11-7-18(8-12-20)17-5-3-16(15-25)4-6-17/h3-14H,1-2H3
InChIKeyYXTYRIDORJVFJF-UHFFFAOYSA-N
XLogP5.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2715598
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762795
2-(4-chlorophenoxy)-N-[(4-cyanophenyl)methyl]-2-methylpropanamide
CID 134035338
(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
CID 174633025
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720426
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 3602953) is [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is YXTYRIDORJVFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3/c1-23(2,28-21-13-9-19(24)10-14-21)22(26)27-20-11-7-18(8-12-20)17-5-3-16(15-25)4-6-17/h3-14H,1-2H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 391.85 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 3602953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).