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

C25H19NO7 — CID 41464026

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H19NO7/c1-31-16-7-9-17(10-8-16)32-14-23(28)33-13-22(27)26-15-6-11-20-21(12-15)25(30)19-5-3-2-4-18(19)24(20)29/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyASBDJVMAUJZGNT-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.03
Rot. Bonds7

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

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (PubChem CID 41464026) has the molecular formula C25H19NO7 and a molecular weight of 445.43 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
PubChem CID41464026
Molecular FormulaC25H19NO7
Molecular Weight445.43 g/mol
Exact Mass445.12
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H19NO7/c1-31-16-7-9-17(10-8-16)32-14-23(28)33-13-22(27)26-15-6-11-20-21(12-15)25(30)19-5-3-2-4-18(19)24(20)29/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyASBDJVMAUJZGNT-UHFFFAOYSA-N
XLogP3.03
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.03
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)propanoate
CID 46509920
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2590569
2-(4-butan-2-ylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 22776102
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 23796368
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
CID 4784475
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methylphenoxy)acetate
CID 35778947
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
2-(4-chloro-3-methylphenoxy)-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 2892979
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate (CID 41464026) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate is COc1ccc(OCC(=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)acetate?
The InChIKey is ASBDJVMAUJZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7/c1-31-16-7-9-17(10-8-16)32-14-23(28)33-13-22(27)26-15-6-11-20-21(12-15)25(30)19-5-3-2-4-18(19)24(20)29/h2-12H,13-14H2,1H3,(H,26,27).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 445.43 g/mol, XLogP of 3.03, 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)acetate is sourced from PubChem (CID 41464026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).