[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C25H17NO7 — CID 3683273

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H17NO7/c27-21(13-33-25(30)14-8-9-19-20(12-14)32-11-10-31-19)26-18-7-3-6-17-22(18)24(29)16-5-2-1-4-15(16)23(17)28/h1-9,12H,10-11,13H2,(H,26,27)
InChIKeyFVHQTIFDWWPUMG-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.03
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 3683273) has the molecular formula C25H17NO7 and a molecular weight of 443.41 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID3683273
Molecular FormulaC25H17NO7
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H17NO7/c27-21(13-33-25(30)14-8-9-19-20(12-14)32-11-10-31-19)26-18-7-3-6-17-22(18)24(29)16-5-2-1-4-15(16)23(17)28/h1-9,12H,10-11,13H2,(H,26,27)
InChIKeyFVHQTIFDWWPUMG-UHFFFAOYSA-N
XLogP3.03
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
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-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4692428
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[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-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828825
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41153718
[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 3683273) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is FVHQTIFDWWPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO7/c27-21(13-33-25(30)14-8-9-19-20(12-14)32-11-10-31-19)26-18-7-3-6-17-22(18)24(29)16-5-2-1-4-15(16)23(17)28/h1-9,12H,10-11,13H2,(H,26,27).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 443.41 g/mol, XLogP of 3.03, 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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 3683273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).