(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C27H22Cl2N4O4 — CID 19160409

IUPAC(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C27H22Cl2N4O4/c1-15-25-21(32-33-24(34)14-36-22-11-10-16(28)13-18(22)29)8-3-9-23(25)37-26(15)27(35)31-20-7-2-6-19-17(20)5-4-12-30-19/h2,4-7,10-13H,3,8-9,14H2,1H3,(H,31,35)(H,33,34)/b32-21+
InChIKeyTWIQBFSSENIXGN-RUMWWMSVSA-N
MW537.40 g/mol
LogP5.93
Rot. Bonds6

About (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160409) has the molecular formula C27H22Cl2N4O4 and a molecular weight of 537.40 g/mol. Its IUPAC name is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160409
Molecular FormulaC27H22Cl2N4O4
Molecular Weight537.40 g/mol
Exact Mass536.10
IUPAC Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C27H22Cl2N4O4/c1-15-25-21(32-33-24(34)14-36-22-11-10-16(28)13-18(22)29)8-3-9-23(25)37-26(15)27(35)31-20-7-2-6-19-17(20)5-4-12-30-19/h2,4-7,10-13H,3,8-9,14H2,1H3,(H,31,35)(H,33,34)/b32-21+
InChIKeyTWIQBFSSENIXGN-RUMWWMSVSA-N
XLogP5.93
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 55.93
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-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160271
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160241
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160307
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(3,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160299
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160326
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160297
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160358
(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156715
(4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160289
2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19160376
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160387
(4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160315

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160409) is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2.
What is the InChIKey of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is TWIQBFSSENIXGN-RUMWWMSVSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4/c1-15-25-21(32-33-24(34)14-36-22-11-10-16(28)13-18(22)29)8-3-9-23(25)37-26(15)27(35)31-20-7-2-6-19-17(20)5-4-12-30-19/h2,4-7,10-13H,3,8-9,14H2,1H3,(H,31,35)(H,33,34)/b32-21+.
What are the key properties of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 537.40 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).