(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate

C21H23NO4 — CID 43024518

IUPAC(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23NO4/c1-14(25-17-9-7-16(8-10-17)21(2,3)4)20(23)26-18-11-6-15(13-22)12-19(18)24-5/h6-12,14H,1-5H3
InChIKeyMNGRXMHOSQMWQH-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.24
Rot. Bonds5

About (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate

(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate (PubChem CID 43024518) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate
PubChem CID43024518
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23NO4/c1-14(25-17-9-7-16(8-10-17)21(2,3)4)20(23)26-18-11-6-15(13-22)12-19(18)24-5/h6-12,14H,1-5H3
InChIKeyMNGRXMHOSQMWQH-UHFFFAOYSA-N
XLogP4.24
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.24
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

ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
4-[2-(4-tert-butylphenyl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 7252104
(4-cyano-2-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2715598
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
(4-cyanophenyl) (2R)-2-(4-chlorophenoxy)propanoate
CID 7913075
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7983612
(4-cyano-2-methoxyphenyl) 2-phenoxyacetate
CID 2715586
2-(4-cyano-2-methoxyphenoxy)-2-methylpropanoic acid
CID 114992062
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 17401659

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate (CID 43024518) is (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate is COc1cc(C#N)ccc1OC(=O)C(C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate?
The InChIKey is MNGRXMHOSQMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(25-17-9-7-16(8-10-17)21(2,3)4)20(23)26-18-11-6-15(13-22)12-19(18)24-5/h6-12,14H,1-5H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate?
(4-cyano-2-methoxyphenyl) 2-(4-tert-butylphenoxy)propanoate has a molecular weight of 353.42 g/mol, XLogP of 4.24, 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-tert-butylphenoxy)propanoate is sourced from PubChem (CID 43024518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).