6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one

C66H76N6O15 — CID 161374020

IUPAC6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one
SMILESCCOc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.O=C1CCCc2occc21.[2H]C([2H])([2H])C1(C)CCc2occc2C1=O.[2H]C([2H])([2H])C1(C)CCc2occc2C1N.[2H]C([2H])([2H])C1(C)CCc2occc2C1Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C23H25N3O5.C15H16N2O5.C10H15NO.C10H12O2.C8H8O2/c1-23(2)10-8-15-12(9-11-31-15)21(23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4;1-4-22-14-10(12(19)13(14)20)16-9-7-5-6-8(11(9)18)15(21)17(2)3;2*1-10(2)5-3-8-7(9(10)11)4-6-12-8;9-7-2-1-3-8-6(7)4-5-10-8/h5-7,9,11,21,24-25,27H,8,10H2,1-4H3;5-7,16,18H,4H2,1-3H3;4,6,9H,3,5,11H2,1-2H3;4,6H,3,5H2,1-2H3;4-5H,1-3H2/i1D3;;2*1D3;
InChIKeyVQVNOHKURRCARZ-PCPYUFSMSA-N
MW1202.42 g/mol
LogP10.47
Rot. Bonds13

About 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one

6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one (PubChem CID 161374020) has the molecular formula C66H76N6O15 and a molecular weight of 1202.42 g/mol. Its IUPAC name is 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one
PubChem CID161374020
Molecular FormulaC66H76N6O15
Molecular Weight1202.42 g/mol
Exact Mass1201.59
IUPAC Name6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one
SMILESCCOc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.O=C1CCCc2occc21.[2H]C([2H])([2H])C1(C)CCc2occc2C1=O.[2H]C([2H])([2H])C1(C)CCc2occc2C1N.[2H]C([2H])([2H])C1(C)CCc2occc2C1Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C23H25N3O5.C15H16N2O5.C10H15NO.C10H12O2.C8H8O2/c1-23(2)10-8-15-12(9-11-31-15)21(23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4;1-4-22-14-10(12(19)13(14)20)16-9-7-5-6-8(11(9)18)15(21)17(2)3;2*1-10(2)5-3-8-7(9(10)11)4-6-12-8;9-7-2-1-3-8-6(7)4-5-10-8/h5-7,9,11,21,24-25,27H,8,10H2,1-4H3;5-7,16,18H,4H2,1-3H3;4,6,9H,3,5,11H2,1-2H3;4,6H,3,5H2,1-2H3;4-5H,1-3H2/i1D3;;2*1D3;
InChIKeyVQVNOHKURRCARZ-PCPYUFSMSA-N
XLogP10.47
TPSA307.40 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001202.42
LogP ≤ 510.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one with MolForge

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Related Compounds

3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 137479492
2-hydroxy-3-[[2-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-1-benzofuran-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142531897
6-chloro-3-[[2-(2,2-dimethylpentan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(5,5-dimethyl-4,6,7,8-tetrahydrocyclohepta[b]furan-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(2,2,4,4-tetramethylpentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;3-[4-chloro-2-hydroxy-3-(4-methylpiperazin-1-yl)sulfonylanilino]-4-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobut-3-ene-1,2-dione;3-[[2-[(5,5-dimethyl-4,6,7,8-tetrahydrocyclohepta[b]furan-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 159474519
3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
CID 58418578
3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 58917006
3-[(5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-4-yl)amino]-4-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]cyclobutane-1,2-dione
CID 163200850
3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide
CID 160573719
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
bis(6-chloro-3-[[3,4-dioxo-2-(2,3,3-trimethylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide);3-[[2-[[(4R)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[(5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 167677206
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one (CID 161374020) is 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one is CCOc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.O=C1CCCc2occc21.[2H]C([2H])([2H])C1(C)CCc2occc2C1=O.[2H]C([2H])([2H])C1(C)CCc2occc2C1N.[2H]C([2H])([2H])C1(C)CCc2occc2C1Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.
What is the InChIKey of 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one?
The InChIKey is VQVNOHKURRCARZ-PCPYUFSMSA-N. The full InChI is InChI=1S/C23H25N3O5.C15H16N2O5.C10H15NO.C10H12O2.C8H8O2/c1-23(2)10-8-15-12(9-11-31-15)21(23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4;1-4-22-14-10(12(19)13(14)20)16-9-7-5-6-8(11(9)18)15(21)17(2)3;2*1-10(2)5-3-8-7(9(10)11)4-6-12-8;9-7-2-1-3-8-6(7)4-5-10-8/h5-7,9,11,21,24-25,27H,8,10H2,1-4H3;5-7,16,18H,4H2,1-3H3;4,6,9H,3,5,11H2,1-2H3;4,6H,3,5H2,1-2H3;4-5H,1-3H2/i1D3;;2*1D3;.
What are the key properties of 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one?
6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one has a molecular weight of 1202.42 g/mol, XLogP of 10.47, 13 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-1-benzofuran-4-one;3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-4H-1-benzofuran-4-amine;5-methyl-5-(trideuteriomethyl)-6,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 161374020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).