2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide

C24H21N3O6 — CID 98139648

IUPAC2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1cc2c(cc1NC(=O)C/C(C)=N\NC(=O)c1ccc(O)cc1O)oc1ccccc12
InChIInChI=1S/C24H21N3O6/c1-13(26-27-24(31)16-8-7-14(28)10-19(16)29)9-23(30)25-18-12-21-17(11-22(18)32-2)15-5-3-4-6-20(15)33-21/h3-8,10-12,28-29H,9H2,1-2H3,(H,25,30)(H,27,31)/b26-13-
InChIKeyGXKWYGJHOFZZEB-ZMFRSBBQSA-N
MW447.45 g/mol
LogP4.14
Rot. Bonds6

About 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide

2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 98139648) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID98139648
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
SMILESCOc1cc2c(cc1NC(=O)C/C(C)=N\NC(=O)c1ccc(O)cc1O)oc1ccccc12
InChIInChI=1S/C24H21N3O6/c1-13(26-27-24(31)16-8-7-14(28)10-19(16)29)9-23(30)25-18-12-21-17(11-22(18)32-2)15-5-3-4-6-20(15)33-21/h3-8,10-12,28-29H,9H2,1-2H3,(H,25,30)(H,27,31)/b26-13-
InChIKeyGXKWYGJHOFZZEB-ZMFRSBBQSA-N
XLogP4.14
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide (CID 98139648) is 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide is COc1cc2c(cc1NC(=O)C/C(C)=N\NC(=O)c1ccc(O)cc1O)oc1ccccc12.
What is the InChIKey of 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is GXKWYGJHOFZZEB-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-13(26-27-24(31)16-8-7-14(28)10-19(16)29)9-23(30)25-18-12-21-17(11-22(18)32-2)15-5-3-4-6-20(15)33-21/h3-8,10-12,28-29H,9H2,1-2H3,(H,25,30)(H,27,31)/b26-13-.
What are the key properties of 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?
2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 447.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 98139648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).