(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C17H16Cl2N4O3 — CID 19162408

IUPAC(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C17H16Cl2N4O3/c1-8-14-11(22-23-17(20)21)3-2-4-13(14)25-15(8)16(24)26-12-6-5-9(18)7-10(12)19/h5-7H,2-4H2,1H3,(H4,20,21,23)/b22-11+
InChIKeyJMLDGUKCQMADNK-SSDVNMTOSA-N
MW395.25 g/mol
LogP3.43
Rot. Bonds3

About (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19162408) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19162408
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1/C(=N/N=C(N)N)CCC2
InChIInChI=1S/C17H16Cl2N4O3/c1-8-14-11(22-23-17(20)21)3-2-4-13(14)25-15(8)16(24)26-12-6-5-9(18)7-10(12)19/h5-7H,2-4H2,1H3,(H4,20,21,23)/b22-11+
InChIKeyJMLDGUKCQMADNK-SSDVNMTOSA-N
XLogP3.43
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162394
(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156701
(4E)-N-(5-chloro-2-pyridinyl)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162353
propan-2-yl (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162429
2-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162384
(4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160298
(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157933
(4E)-4-(diaminomethylidenehydrazinylidene)-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162320
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-(3-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162282
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160297
2-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]guanidine
CID 19162379
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(3,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160299

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19162408) is (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1/C(=N/N=C(N)N)CCC2.
What is the InChIKey of (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is JMLDGUKCQMADNK-SSDVNMTOSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c1-8-14-11(22-23-17(20)21)3-2-4-13(14)25-15(8)16(24)26-12-6-5-9(18)7-10(12)19/h5-7H,2-4H2,1H3,(H4,20,21,23)/b22-11+.
What are the key properties of (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19162408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).