[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate

C26H21NO7 — CID 46509920

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H21NO7/c1-15(34-18-10-8-17(32-2)9-11-18)26(31)33-14-23(28)27-16-7-12-21-22(13-16)25(30)20-6-4-3-5-19(20)24(21)29/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyVTEOGXFWYZGNDZ-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.42
Rot. Bonds7

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate (PubChem CID 46509920) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
PubChem CID46509920
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H21NO7/c1-15(34-18-10-8-17(32-2)9-11-18)26(31)33-14-23(28)27-16-7-12-21-22(13-16)25(30)20-6-4-3-5-19(20)24(21)29/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyVTEOGXFWYZGNDZ-UHFFFAOYSA-N
XLogP3.42
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 41464026
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
CID 55378617
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791367
dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 55315340
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
2-(4-butan-2-ylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 22776102

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate (CID 46509920) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate is COc1ccc(OC(C)C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
The InChIKey is VTEOGXFWYZGNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c1-15(34-18-10-8-17(32-2)9-11-18)26(31)33-14-23(28)27-16-7-12-21-22(13-16)25(30)20-6-4-3-5-19(20)24(21)29/h3-13,15H,14H2,1-2H3,(H,27,28).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate has a molecular weight of 459.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 46509920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).