[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate

C26H22N2O6 — CID 4784475

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
SMILESCOc1ccccc1NCCC(=O)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H22N2O6/c1-33-22-9-5-4-8-21(22)27-13-12-24(30)34-15-23(29)28-16-10-11-19-20(14-16)26(32)18-7-3-2-6-17(18)25(19)31/h2-11,14,27H,12-13,15H2,1H3,(H,28,29)
InChIKeyNGWOITXYPIDYTP-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.45
Rot. Bonds8

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate (PubChem CID 4784475) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
PubChem CID4784475
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
SMILESCOc1ccccc1NCCC(=O)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H22N2O6/c1-33-22-9-5-4-8-21(22)27-13-12-24(30)34-15-23(29)28-16-10-11-19-20(14-16)26(32)18-7-3-2-6-17(18)25(19)31/h2-11,14,27H,12-13,15H2,1H3,(H,28,29)
InChIKeyNGWOITXYPIDYTP-UHFFFAOYSA-N
XLogP3.45
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 3952183
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509920
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734254
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827687
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827656
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7977297
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
ethyl 4-[3-(2-methoxyanilino)propanoylamino]benzoate
CID 109039451

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate (CID 4784475) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate is COc1ccccc1NCCC(=O)OCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
The InChIKey is NGWOITXYPIDYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-33-22-9-5-4-8-21(22)27-13-12-24(30)34-15-23(29)28-16-10-11-19-20(14-16)26(32)18-7-3-2-6-17(18)25(19)31/h2-11,14,27H,12-13,15H2,1H3,(H,28,29).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate has a molecular weight of 458.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 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] 3-(2-methoxyanilino)propanoate is sourced from PubChem (CID 4784475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).