3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C21H17FN2O6 — CID 168556791

IUPAC3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C(c1ccc(F)cc1)c1cc2c(cc1NC1=CC(=O)N(CCO)C1=O)OCCO2
InChIInChI=1S/C21H17FN2O6/c22-13-3-1-12(2-4-13)20(27)14-9-17-18(30-8-7-29-17)10-15(14)23-16-11-19(26)24(5-6-25)21(16)28/h1-4,9-11,23,25H,5-8H2
InChIKeyKSLLVDAJGMUQMV-UHFFFAOYSA-N
MW412.37 g/mol
LogP1.48
Rot. Bonds6

About 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556791) has the molecular formula C21H17FN2O6 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556791
Molecular FormulaC21H17FN2O6
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C(c1ccc(F)cc1)c1cc2c(cc1NC1=CC(=O)N(CCO)C1=O)OCCO2
InChIInChI=1S/C21H17FN2O6/c22-13-3-1-12(2-4-13)20(27)14-9-17-18(30-8-7-29-17)10-15(14)23-16-11-19(26)24(5-6-25)21(16)28/h1-4,9-11,23,25H,5-8H2
InChIKeyKSLLVDAJGMUQMV-UHFFFAOYSA-N
XLogP1.48
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 168559496
3-[5-fluoro-2-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559194
3-[(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559145
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4,5-dimethoxybenzamide
CID 168558384
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
1-(2-hydroxyethyl)-3-[4-morpholin-4-yl-2-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559809
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558387
3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557169
3-[3-(4-fluorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558264
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168557071

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556791) is 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C(c1ccc(F)cc1)c1cc2c(cc1NC1=CC(=O)N(CCO)C1=O)OCCO2.
What is the InChIKey of 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is KSLLVDAJGMUQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O6/c22-13-3-1-12(2-4-13)20(27)14-9-17-18(30-8-7-29-17)10-15(14)23-16-11-19(26)24(5-6-25)21(16)28/h1-4,9-11,23,25H,5-8H2.
What are the key properties of 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 412.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).