ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

C26H24ClN3O5 — CID 19156809

IUPACethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccccc2Cl)CCC3)cc1
InChIInChI=1S/C26H24ClN3O5/c1-3-34-26(33)16-11-13-17(14-12-16)28-25(32)23-15(2)22-20(9-6-10-21(22)35-23)29-30-24(31)18-7-4-5-8-19(18)27/h4-5,7-8,11-14H,3,6,9-10H2,1-2H3,(H,28,32)(H,30,31)/b29-20+
InChIKeyFKSSGOLOYPFVMB-ZTKZIYFRSA-N
MW493.95 g/mol
LogP5.14
Rot. Bonds6

About ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19156809) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19156809
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Nameethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccccc2Cl)CCC3)cc1
InChIInChI=1S/C26H24ClN3O5/c1-3-34-26(33)16-11-13-17(14-12-16)28-25(32)23-15(2)22-20(9-6-10-21(22)35-23)29-30-24(31)18-7-4-5-8-19(18)27/h4-5,7-8,11-14H,3,6,9-10H2,1-2H3,(H,28,32)(H,30,31)/b29-20+
InChIKeyFKSSGOLOYPFVMB-ZTKZIYFRSA-N
XLogP5.14
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.14
H-Bond Donors ≤ 52
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

(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
ethyl 2-[[(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156368
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
ethyl 2-[[(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157544
(4E)-3-methyl-N-(4-methylphenyl)-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157835
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720
ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157376
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
N-[(E)-[2-[(tert-butylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-chlorobenzamide
CID 19156891
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819
(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158006
(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19156809) is ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccccc2Cl)CCC3)cc1.
What is the InChIKey of ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is FKSSGOLOYPFVMB-ZTKZIYFRSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-3-34-26(33)16-11-13-17(14-12-16)28-25(32)23-15(2)22-20(9-6-10-21(22)35-23)29-30-24(31)18-7-4-5-8-19(18)27/h4-5,7-8,11-14H,3,6,9-10H2,1-2H3,(H,28,32)(H,30,31)/b29-20+.
What are the key properties of ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 493.95 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19156809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).