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

C23H25N3O6 — CID 142531897

IUPAC2-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
SMILESCN(C)C(=O)c1cccc(Nc2c(NC3(O)c4ccoc4CCC3(C)C)c(=O)c2=O)c1O
InChIInChI=1S/C23H25N3O6/c1-22(2)10-8-15-13(9-11-32-15)23(22,31)25-17-16(19(28)20(17)29)24-14-7-5-6-12(18(14)27)21(30)26(3)4/h5-7,9,11,24-25,27,31H,8,10H2,1-4H3
InChIKeyFNNGYGCMCCDIEH-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.26
Rot. Bonds5

About 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

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 (PubChem CID 142531897) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID142531897
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name2-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
SMILESCN(C)C(=O)c1cccc(Nc2c(NC3(O)c4ccoc4CCC3(C)C)c(=O)c2=O)c1O
InChIInChI=1S/C23H25N3O6/c1-22(2)10-8-15-13(9-11-32-15)23(22,31)25-17-16(19(28)20(17)29)24-14-7-5-6-12(18(14)27)21(30)26(3)4/h5-7,9,11,24-25,27,31H,8,10H2,1-4H3
InChIKeyFNNGYGCMCCDIEH-UHFFFAOYSA-N
XLogP2.26
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cccc(Nc2c(NC3(O)c4ccoc4CCC3(C)C)c(=O)c2=O)c1O.
What is the InChIKey of 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?
The InChIKey is FNNGYGCMCCDIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-22(2)10-8-15-13(9-11-32-15)23(22,31)25-17-16(19(28)20(17)29)24-14-7-5-6-12(18(14)27)21(30)26(3)4/h5-7,9,11,24-25,27,31H,8,10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 439.47 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142531897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).