(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate

C18H16ClNO4 — CID 2715598

IUPAC(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCOc1cc(C#N)ccc1OC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/c1-18(2,24-14-7-5-13(19)6-8-14)17(21)23-15-9-4-12(11-20)10-16(15)22-3/h4-10H,1-3H3
InChIKeyIBFQGFGWXCJHSE-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.98
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate

(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 2715598) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID2715598
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCOc1cc(C#N)ccc1OC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO4/c1-18(2,24-14-7-5-13(19)6-8-14)17(21)23-15-9-4-12(11-20)10-16(15)22-3/h4-10H,1-3H3
InChIKeyIBFQGFGWXCJHSE-UHFFFAOYSA-N
XLogP3.98
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 3602953
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate
CID 43024518
(4-cyano-2-methoxyphenyl) 3,6-dichloropyridine-2-carboxylate
CID 26892156
(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
CID 174633025
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762795
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)-2-methylpropanamide
CID 3657024
2-(4-chlorophenoxy)-N-[(4-cyanophenyl)methyl]-2-methylpropanamide
CID 134035338
(2R)-N-(4-chlorophenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757420
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate (CID 2715598) is (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate is COc1cc(C#N)ccc1OC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is IBFQGFGWXCJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-18(2,24-14-7-5-13(19)6-8-14)17(21)23-15-9-4-12(11-20)10-16(15)22-3/h4-10H,1-3H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate?
(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 345.78 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 2715598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).