[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

C26H22FN3O6 — CID 16508092

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cccc(C#N)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O6/c1-16(25(32)30-21-5-3-4-17(12-21)14-28)36-26(33)18-6-11-22(23(13-18)34-2)35-15-24(31)29-20-9-7-19(27)8-10-20/h3-13,16H,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyRLJFEJBBUITYRD-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.91
Rot. Bonds9

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 16508092) has the molecular formula C26H22FN3O6 and a molecular weight of 491.48 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID16508092
Molecular FormulaC26H22FN3O6
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cccc(C#N)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O6/c1-16(25(32)30-21-5-3-4-17(12-21)14-28)36-26(33)18-6-11-22(23(13-18)34-2)35-15-24(31)29-20-9-7-19(27)8-10-20/h3-13,16H,15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyRLJFEJBBUITYRD-UHFFFAOYSA-N
XLogP3.91
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278196
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 42969107
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 46623941
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55418940
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538854
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 16508092) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2cccc(C#N)c2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is RLJFEJBBUITYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O6/c1-16(25(32)30-21-5-3-4-17(12-21)14-28)36-26(33)18-6-11-22(23(13-18)34-2)35-15-24(31)29-20-9-7-19(27)8-10-20/h3-13,16H,15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 491.48 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 16508092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).