(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate

C26H28N2O3 — CID 18835226

IUPAC(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N\Nc2ccccc2)CC(C)(C)C3)c1
InChIInChI=1S/C26H28N2O3/c1-16-11-17(2)13-20(12-16)30-25(29)24-18(3)23-21(14-26(4,5)15-22(23)31-24)28-27-19-9-7-6-8-10-19/h6-13,27H,14-15H2,1-5H3/b28-21-
InChIKeyZNTGREVNPKWUPW-HFTWOUSFSA-N
MW416.52 g/mol
LogP6.21
Rot. Bonds4

About (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate

(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate (PubChem CID 18835226) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
PubChem CID18835226
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N\Nc2ccccc2)CC(C)(C)C3)c1
InChIInChI=1S/C26H28N2O3/c1-16-11-17(2)13-20(12-16)30-25(29)24-18(3)23-21(14-26(4,5)15-22(23)31-24)28-27-19-9-7-6-8-10-19/h6-13,27H,14-15H2,1-5H3/b28-21-
InChIKeyZNTGREVNPKWUPW-HFTWOUSFSA-N
XLogP6.21
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.21
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

phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835849
(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835343
(4Z)-N-(2,4-dimethylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835221
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(4-methylphenyl) (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835852
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835310
(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835326
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835280

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate (CID 18835226) is (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate is Cc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N\Nc2ccccc2)CC(C)(C)C3)c1.
What is the InChIKey of (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is ZNTGREVNPKWUPW-HFTWOUSFSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-16-11-17(2)13-20(12-16)30-25(29)24-18(3)23-21(14-26(4,5)15-22(23)31-24)28-27-19-9-7-6-8-10-19/h6-13,27H,14-15H2,1-5H3/b28-21-.
What are the key properties of (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18835226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).