[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate

C25H19NO6 — CID 43024245

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H19NO6/c1-31-13-15-6-8-16(9-7-15)25(30)32-14-22(27)26-17-10-11-20-21(12-17)24(29)19-5-3-2-4-18(19)23(20)28/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyWIJAJZNNILBLKB-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.40
Rot. Bonds6

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 43024245) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID43024245
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H19NO6/c1-31-13-15-6-8-16(9-7-15)25(30)32-14-22(27)26-17-10-11-20-21(12-17)24(29)19-5-3-2-4-18(19)23(20)28/h2-12H,13-14H2,1H3,(H,26,27)
InChIKeyWIJAJZNNILBLKB-UHFFFAOYSA-N
XLogP3.40
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.40
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-propan-2-yloxybenzoate
CID 4802665
[2-(3-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588571
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 18077291
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 16530409
(2-benzamido-2-oxoethyl) 4-(methoxymethyl)benzoate
CID 7488796
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734631

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 43024245) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate is COCc1ccc(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-(methoxymethyl)benzoate?
The InChIKey is WIJAJZNNILBLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO6/c1-31-13-15-6-8-16(9-7-15)25(30)32-14-22(27)26-17-10-11-20-21(12-17)24(29)19-5-3-2-4-18(19)23(20)28/h2-12H,13-14H2,1H3,(H,26,27).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 429.43 g/mol, XLogP of 3.40, 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-(methoxymethyl)benzoate is sourced from PubChem (CID 43024245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).