[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate

C26H21NO6 — CID 4802665

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H21NO6/c1-15(2)33-18-10-7-16(8-11-18)26(31)32-14-23(28)27-17-9-12-21-22(13-17)25(30)20-6-4-3-5-19(20)24(21)29/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyYMNBHQJDGYUJTC-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.04
Rot. Bonds6

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate (PubChem CID 4802665) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
PubChem CID4802665
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C26H21NO6/c1-15(2)33-18-10-7-16(8-11-18)26(31)32-14-23(28)27-17-9-12-21-22(13-17)25(30)20-6-4-3-5-19(20)24(21)29/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyYMNBHQJDGYUJTC-UHFFFAOYSA-N
XLogP4.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 4-acetamidobenzoate
CID 4855145
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 7193300
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509920
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193491
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[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-nitrobenzoate
CID 18077291
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193277

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate (CID 4802665) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(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] 4-propan-2-yloxybenzoate?
The InChIKey is YMNBHQJDGYUJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO6/c1-15(2)33-18-10-7-16(8-11-18)26(31)32-14-23(28)27-17-9-12-21-22(13-17)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] 4-propan-2-yloxybenzoate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate has a molecular weight of 443.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 4802665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).