[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C24H15NO7 — CID 4692428

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15NO7/c26-20(11-30-24(29)13-8-9-18-19(10-13)32-12-31-18)25-17-7-3-6-16-21(17)23(28)15-5-2-1-4-14(15)22(16)27/h1-10H,11-12H2,(H,25,26)
InChIKeyRGGKYTRBMDDXOJ-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.99
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4692428) has the molecular formula C24H15NO7 and a molecular weight of 429.38 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4692428
Molecular FormulaC24H15NO7
Molecular Weight429.38 g/mol
Exact Mass429.08
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H15NO7/c26-20(11-30-24(29)13-8-9-18-19(10-13)32-12-31-18)25-17-7-3-6-16-21(17)23(28)15-5-2-1-4-14(15)22(16)27/h1-10H,11-12H2,(H,25,26)
InChIKeyRGGKYTRBMDDXOJ-UHFFFAOYSA-N
XLogP2.99
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.99
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-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
CID 3678328
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18162351
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 4692428) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is RGGKYTRBMDDXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO7/c26-20(11-30-24(29)13-8-9-18-19(10-13)32-12-31-18)25-17-7-3-6-16-21(17)23(28)15-5-2-1-4-14(15)22(16)27/h1-10H,11-12H2,(H,25,26).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 429.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4692428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).