[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

C20H19ClFNO5 — CID 7804153

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C20H19ClFNO5/c1-3-4-13-5-8-17(18(9-13)26-2)27-12-20(25)28-11-19(24)23-14-6-7-16(22)15(21)10-14/h3,5-10H,1,4,11-12H2,2H3,(H,23,24)
InChIKeyGAPVFOBDRQOCPK-UHFFFAOYSA-N
MW407.83 g/mol
LogP3.78
Rot. Bonds9

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (PubChem CID 7804153) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
PubChem CID7804153
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
SMILESC=CCc1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c(OC)c1
InChIInChI=1S/C20H19ClFNO5/c1-3-4-13-5-8-17(18(9-13)26-2)27-12-20(25)28-11-19(24)23-14-6-7-16(22)15(21)10-14/h3,5-10H,1,4,11-12H2,2H3,(H,23,24)
InChIKeyGAPVFOBDRQOCPK-UHFFFAOYSA-N
XLogP3.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804200
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804080
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804216
2-chloro-N-(2-methoxyethyl)-4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzamide
CID 55877884
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804098
N-(4-ethoxyphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26915649
2-(2-methoxy-4-prop-2-enylphenoxy)-N-(3-methylsulfanylphenyl)acetamide
CID 26086828
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982072
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804130
2-[4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525668
methyl 2-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-fluorophenyl]acetate
CID 75452408
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate (CID 7804153) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is C=CCc1ccc(OCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c(OC)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
The InChIKey is GAPVFOBDRQOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-3-4-13-5-8-17(18(9-13)26-2)27-12-20(25)28-11-19(24)23-14-6-7-16(22)15(21)10-14/h3,5-10H,1,4,11-12H2,2H3,(H,23,24).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate has a molecular weight of 407.83 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate is sourced from PubChem (CID 7804153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).