[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate

C26H18N2O6 — CID 41319913

IUPAC[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H18N2O6/c1-15(34-22(29)14-33-17-11-9-16(13-27)10-12-17)26(32)28-21-8-4-7-20-23(21)25(31)19-6-3-2-5-18(19)24(20)30/h2-12,15H,14H2,1H3,(H,28,32)/t15-/m0/s1
InChIKeyWADCHCGDNIGWIL-HNNXBMFYSA-N
MW454.44 g/mol
LogP3.28
Rot. Bonds6

About [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate

[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate (PubChem CID 41319913) has the molecular formula C26H18N2O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
PubChem CID41319913
Molecular FormulaC26H18N2O6
Molecular Weight454.44 g/mol
Exact Mass454.12
IUPAC Name[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H18N2O6/c1-15(34-22(29)14-33-17-11-9-16(13-27)10-12-17)26(32)28-21-8-4-7-20-23(21)25(31)19-6-3-2-5-18(19)24(20)30/h2-12,15H,14H2,1H3,(H,28,32)/t15-/m0/s1
InChIKeyWADCHCGDNIGWIL-HNNXBMFYSA-N
XLogP3.28
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 26476872
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 43028331
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 2078238
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791471
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843086
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-ethylphenoxy)acetate
CID 18273755
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141078

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate (CID 41319913) is [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate is C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The InChIKey is WADCHCGDNIGWIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H18N2O6/c1-15(34-22(29)14-33-17-11-9-16(13-27)10-12-17)26(32)28-21-8-4-7-20-23(21)25(31)19-6-3-2-5-18(19)24(20)30/h2-12,15H,14H2,1H3,(H,28,32)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate has a molecular weight of 454.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 41319913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).