N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide

C25H23FN4O5 — CID 19158188

IUPACN-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)c4ccccc4F)c(C)c32)cc1
InChIInChI=1S/C25H23FN4O5/c1-14-21-19(27-28-23(31)15-10-12-16(34-2)13-11-15)8-5-9-20(21)35-22(14)25(33)30-29-24(32)17-6-3-4-7-18(17)26/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-19+
InChIKeyHVAUJYKCDLFTBK-ZXVVBBHZSA-N
MW478.48 g/mol
LogP3.28
Rot. Bonds5

About N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide

N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide (PubChem CID 19158188) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide
PubChem CID19158188
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC NameN-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)c4ccccc4F)c(C)c32)cc1
InChIInChI=1S/C25H23FN4O5/c1-14-21-19(27-28-23(31)15-10-12-16(34-2)13-11-15)8-5-9-20(21)35-22(14)25(33)30-29-24(32)17-6-3-4-7-18(17)26/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-19+
InChIKeyHVAUJYKCDLFTBK-ZXVVBBHZSA-N
XLogP3.28
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
4-methoxy-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158197
(4E)-4-[(4-fluorophenyl)hydrazinylidene]-N'-(4-methoxybenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161552
(4E)-N-tert-butyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158100
(4E)-N-cyclopentyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158071
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158165
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155846
4-methyl-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155330
(4E)-N-(2,5-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158156
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide?
The IUPAC name of N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide (CID 19158188) is N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide is COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NNC(=O)c4ccccc4F)c(C)c32)cc1.
What is the InChIKey of N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide?
The InChIKey is HVAUJYKCDLFTBK-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-14-21-19(27-28-23(31)15-10-12-16(34-2)13-11-15)8-5-9-20(21)35-22(14)25(33)30-29-24(32)17-6-3-4-7-18(17)26/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/b27-19+.
What are the key properties of N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide?
N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide has a molecular weight of 478.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide is sourced from PubChem (CID 19158188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).