[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate

C26H21NO6 — CID 55316551

IUPAC[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
SMILESCC(OC(=O)CCOc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H21NO6/c1-16(33-23(28)13-14-32-18-7-3-2-4-8-18)26(31)27-17-11-12-21-22(15-17)25(30)20-10-6-5-9-19(20)24(21)29/h2-12,15-16H,13-14H2,1H3,(H,27,31)
InChIKeyRDQYVSVBHJUHEN-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.80
Rot. Bonds7

About [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate

[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate (PubChem CID 55316551) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
PubChem CID55316551
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
SMILESCC(OC(=O)CCOc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H21NO6/c1-16(33-23(28)13-14-32-18-7-3-2-4-8-18)26(31)27-17-11-12-21-22(15-17)25(30)20-10-6-5-9-19(20)24(21)29/h2-12,15-16H,13-14H2,1H3,(H,27,31)
InChIKeyRDQYVSVBHJUHEN-UHFFFAOYSA-N
XLogP3.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate with MolForge

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Related Compounds

[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
CID 7796781
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018793
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 43028331
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661756
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139775
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate?
The IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate (CID 55316551) is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate is CC(OC(=O)CCOc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate?
The InChIKey is RDQYVSVBHJUHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-16(33-23(28)13-14-32-18-7-3-2-4-8-18)26(31)27-17-11-12-21-22(15-17)25(30)20-10-6-5-9-19(20)24(21)29/h2-12,15-16H,13-14H2,1H3,(H,27,31).
What are the key properties of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate?
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate has a molecular weight of 443.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate is sourced from PubChem (CID 55316551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).