2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

C26H21FN2O7 — CID 2124108

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H21FN2O7/c1-34-22-14-16(6-11-21(22)36-15-23(30)28-18-9-7-17(27)8-10-18)26(33)35-13-12-29-24(31)19-4-2-3-5-20(19)25(29)32/h2-11,14H,12-13,15H2,1H3,(H,28,30)
InChIKeyGWLQBBBAGDGDRO-UHFFFAOYSA-N
MW492.46 g/mol
LogP3.30
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 2124108) has the molecular formula C26H21FN2O7 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID2124108
Molecular FormulaC26H21FN2O7
Molecular Weight492.46 g/mol
Exact Mass492.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H21FN2O7/c1-34-22-14-16(6-11-21(22)36-15-23(30)28-18-9-7-17(27)8-10-18)26(33)35-13-12-29-24(31)19-4-2-3-5-20(19)25(29)32/h2-11,14H,12-13,15H2,1H3,(H,28,30)
InChIKeyGWLQBBBAGDGDRO-UHFFFAOYSA-N
XLogP3.30
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194690
(3-fluorophenyl)methyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18229658
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18074118
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
N-benzyl-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 4798347
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
2-hydroxyethyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 32697010
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-[4-(anilinomethyl)-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 3917191

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 2124108) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OCCN2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is GWLQBBBAGDGDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O7/c1-34-22-14-16(6-11-21(22)36-15-23(30)28-18-9-7-17(27)8-10-18)26(33)35-13-12-29-24(31)19-4-2-3-5-20(19)25(29)32/h2-11,14H,12-13,15H2,1H3,(H,28,30).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 492.46 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 2124108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).