(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C22H20N2O5 — CID 19158884

IUPAC(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccco2)CCC3)cc1
InChIInChI=1S/C22H20N2O5/c1-13-8-10-15(11-9-13)28-22(26)20-14(2)19-16(5-3-6-17(19)29-20)23-24-21(25)18-7-4-12-27-18/h4,7-12H,3,5-6H2,1-2H3,(H,24,25)/b23-16+
InChIKeyYWIRRFANRJDUQJ-XQNSMLJCSA-N
MW392.41 g/mol
LogP4.18
Rot. Bonds4

About (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19158884) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19158884
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccco2)CCC3)cc1
InChIInChI=1S/C22H20N2O5/c1-13-8-10-15(11-9-13)28-22(26)20-14(2)19-16(5-3-6-17(19)29-20)23-24-21(25)18-7-4-12-27-18/h4,7-12H,3,5-6H2,1-2H3,(H,24,25)/b23-16+
InChIKeyYWIRRFANRJDUQJ-XQNSMLJCSA-N
XLogP4.18
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4-ethylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158903
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156364
(4E)-4-(furan-2-carbonylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158806
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158881
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158896
(4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158817
methyl 2-[[(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158824
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158835
(4E)-N-(2,5-dimethoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158765
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19158884) is (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccco2)CCC3)cc1.
What is the InChIKey of (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is YWIRRFANRJDUQJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13-8-10-15(11-9-13)28-22(26)20-14(2)19-16(5-3-6-17(19)29-20)23-24-21(25)18-7-4-12-27-18/h4,7-12H,3,5-6H2,1-2H3,(H,24,25)/b23-16+.
What are the key properties of (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19158884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).