(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C25H24FN3O3 — CID 19156086

IUPAC(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)c1
InChIInChI=1S/C25H24FN3O3/c1-14-11-15(2)13-19(12-14)27-25(31)23-16(3)22-20(5-4-6-21(22)32-23)28-29-24(30)17-7-9-18(26)10-8-17/h7-13H,4-6H2,1-3H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyUWGCBVOTZKRMON-VFCFBJKWSA-N
MW433.48 g/mol
LogP5.07
Rot. Bonds4

About (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156086) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156086
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)c1
InChIInChI=1S/C25H24FN3O3/c1-14-11-15(2)13-19(12-14)27-25(31)23-16(3)22-20(5-4-6-21(22)32-23)28-29-24(30)17-7-9-18(26)10-8-17/h7-13H,4-6H2,1-3H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyUWGCBVOTZKRMON-VFCFBJKWSA-N
XLogP5.07
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156101
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161460
(4E)-N-(3,5-dichlorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155261
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
potassium (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 23689191
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819
(4E)-N-(2,4-difluorophenyl)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156372
(4E)-4-(carbamothioylhydrazinylidene)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162202
propan-2-yl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156218

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156086) is (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1cc(C)cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)c1.
What is the InChIKey of (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is UWGCBVOTZKRMON-VFCFBJKWSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-14-11-15(2)13-19(12-14)27-25(31)23-16(3)22-20(5-4-6-21(22)32-23)28-29-24(30)17-7-9-18(26)10-8-17/h7-13H,4-6H2,1-3H3,(H,27,31)(H,29,30)/b28-20+.
What are the key properties of (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).