[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

C21H21FN2O6 — CID 18074118

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H21FN2O6/c1-3-10-23-19(25)12-30-21(27)14-4-9-17(18(11-14)28-2)29-13-20(26)24-16-7-5-15(22)6-8-16/h3-9,11H,1,10,12-13H2,2H3,(H,23,25)(H,24,26)
InChIKeyUQJWOZKMCRUZAL-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.31
Rot. Bonds10

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 18074118) has the molecular formula C21H21FN2O6 and a molecular weight of 416.41 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID18074118
Molecular FormulaC21H21FN2O6
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H21FN2O6/c1-3-10-23-19(25)12-30-21(27)14-4-9-17(18(11-14)28-2)29-13-20(26)24-16-7-5-15(22)6-8-16/h3-9,11H,1,10,12-13H2,2H3,(H,23,25)(H,24,26)
InChIKeyUQJWOZKMCRUZAL-UHFFFAOYSA-N
XLogP2.31
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308886
2-(4-acetyl-2-methoxyphenoxy)-N-prop-2-enylacetamide
CID 24708758
(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18229658
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126174502
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 41001127
(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946
[2-oxo-2-(prop-2-enylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572044
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2124108

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 18074118) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is C=CCNC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is UQJWOZKMCRUZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6/c1-3-10-23-19(25)12-30-21(27)14-4-9-17(18(11-14)28-2)29-13-20(26)24-16-7-5-15(22)6-8-16/h3-9,11H,1,10,12-13H2,2H3,(H,23,25)(H,24,26).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 416.41 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 18074118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).