4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

C23H22N4O6 — CID 19156330

IUPAC4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1occc1C(=O)NNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(O)cc1)CCC2
InChIInChI=1S/C23H22N4O6/c1-12-19-17(24-25-21(29)14-6-8-15(28)9-7-14)4-3-5-18(19)33-20(12)23(31)27-26-22(30)16-10-11-32-13(16)2/h6-11,28H,3-5H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b24-17+
InChIKeyKYAPRHTZAUFULX-JJIBRWJFSA-N
MW450.45 g/mol
LogP2.74
Rot. Bonds4

About 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19156330) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
PubChem CID19156330
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
SMILESCc1occc1C(=O)NNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(O)cc1)CCC2
InChIInChI=1S/C23H22N4O6/c1-12-19-17(24-25-21(29)14-6-8-15(28)9-7-14)4-3-5-18(19)33-20(12)23(31)27-26-22(30)16-10-11-32-13(16)2/h6-11,28H,3-5H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b24-17+
InChIKeyKYAPRHTZAUFULX-JJIBRWJFSA-N
XLogP2.74
TPSA146.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.74
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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Related Compounds

N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161206
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161205
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156336
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161212
N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156345
(4E)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161157
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161214
(4E)-N-cyclopentyl-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156223
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156326
(4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161187
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161094

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The IUPAC name of 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19156330) is 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.
What is the SMILES notation for 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The canonical SMILES for 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1occc1C(=O)NNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(O)cc1)CCC2.
What is the InChIKey of 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
The InChIKey is KYAPRHTZAUFULX-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-12-19-17(24-25-21(29)14-6-8-15(28)9-7-14)4-3-5-18(19)33-20(12)23(31)27-26-22(30)16-10-11-32-13(16)2/h6-11,28H,3-5H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b24-17+.
What are the key properties of 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?
4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 450.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(E)-[3-methyl-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19156330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).