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

C25H22Cl2N2O4 — CID 19157933

IUPAC(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)cc2Cl)CCC3)c1
InChIInChI=1S/C25H22Cl2N2O4/c1-13-9-14(2)11-17(10-13)32-25(31)23-15(3)22-20(5-4-6-21(22)33-23)28-29-24(30)18-8-7-16(26)12-19(18)27/h7-12H,4-6H2,1-3H3,(H,29,30)/b28-20+
InChIKeyWTTCZWNIPMZFRT-VFCFBJKWSA-N
MW485.37 g/mol
LogP6.20
Rot. Bonds4

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

(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19157933) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19157933
Molecular FormulaC25H22Cl2N2O4
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Name(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)cc2Cl)CCC3)c1
InChIInChI=1S/C25H22Cl2N2O4/c1-13-9-14(2)11-17(10-13)32-25(31)23-15(3)22-20(5-4-6-21(22)33-23)28-29-24(30)18-8-7-16(26)12-19(18)27/h7-12H,4-6H2,1-3H3,(H,29,30)/b28-20+
InChIKeyWTTCZWNIPMZFRT-VFCFBJKWSA-N
XLogP6.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19158015
(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156701
(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158006
(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158050
2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157987
N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156345
(3,5-dimethylphenyl) (4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159947
ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162724
(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157556
(4E)-N-(2,4-dichlorophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161110
(4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160298

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19157933) is (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)cc2Cl)CCC3)c1.
What is the InChIKey of (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is WTTCZWNIPMZFRT-VFCFBJKWSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c1-13-9-14(2)11-17(10-13)32-25(31)23-15(3)22-20(5-4-6-21(22)33-23)28-29-24(30)18-8-7-16(26)12-19(18)27/h7-12H,4-6H2,1-3H3,(H,29,30)/b28-20+.
What are the key properties of (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 485.37 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19157933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).