[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

C21H20N2O5 — CID 7804200

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C21H20N2O5/c1-3-4-15-7-10-18(19(11-15)26-2)27-14-21(25)28-13-20(24)23-17-8-5-16(12-22)6-9-17/h3,5-11H,1,4,13-14H2,2H3,(H,23,24)
InChIKeyPHIHYSLDSQOYEY-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.86
Rot. Bonds9

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (PubChem CID 7804200) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
PubChem CID7804200
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c(OC)c1
InChIInChI=1S/C21H20N2O5/c1-3-4-15-7-10-18(19(11-15)26-2)27-14-21(25)28-13-20(24)23-17-8-5-16(12-22)6-9-17/h3,5-11H,1,4,13-14H2,2H3,(H,23,24)
InChIKeyPHIHYSLDSQOYEY-UHFFFAOYSA-N
XLogP2.86
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl)methyl 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804150
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804153
N-(4-ethoxyphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26915649
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804098
2-(4-cyano-2-methoxyphenoxy)-N-(4-ethylphenyl)acetamide
CID 2492527
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804080
N,N-diethyl-4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzamide
CID 8503813
S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529727
N-(3-ethynylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 30779256
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804130

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (CID 7804200) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is C=CCc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c(OC)c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The InChIKey is PHIHYSLDSQOYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-4-15-7-10-18(19(11-15)26-2)27-14-21(25)28-13-20(24)23-17-8-5-16(12-22)6-9-17/h3,5-11H,1,4,13-14H2,2H3,(H,23,24).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate has a molecular weight of 380.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is sourced from PubChem (CID 7804200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).