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

C16H22N2O5 — CID 19162764

IUPACpropyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)c1oc2c(c1C)/C(=N/NC(=O)OCC)CCC2
InChIInChI=1S/C16H22N2O5/c1-4-9-22-15(19)14-10(3)13-11(7-6-8-12(13)23-14)17-18-16(20)21-5-2/h4-9H2,1-3H3,(H,18,20)/b17-11+
InChIKeyZDNJQRULFHLTOX-GZTJUZNOSA-N
MW322.36 g/mol
LogP2.94
Rot. Bonds5

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

propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19162764) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19162764
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namepropyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCCOC(=O)c1oc2c(c1C)/C(=N/NC(=O)OCC)CCC2
InChIInChI=1S/C16H22N2O5/c1-4-9-22-15(19)14-10(3)13-11(7-6-8-12(13)23-14)17-18-16(20)21-5-2/h4-9H2,1-3H3,(H,18,20)/b17-11+
InChIKeyZDNJQRULFHLTOX-GZTJUZNOSA-N
XLogP2.94
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.94
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'}

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Related Compounds

ethyl N-[(E)-(2-carbamoyl-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene)amino]carbamate
CID 19162666
propyl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156049
ethyl N-[(E)-[2-(3-methoxypropylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162611
ethyl N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162609
ethyl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157056
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
ethyl N-[(E)-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162724
ethyl N-[(E)-[3-methyl-2-(quinolin-8-ylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162757
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
propan-2-yl (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162429
(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156215

Frequently Asked Questions

What is the IUPAC name of propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19162764) is propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is CCCOC(=O)c1oc2c(c1C)/C(=N/NC(=O)OCC)CCC2.
What is the InChIKey of propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is ZDNJQRULFHLTOX-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-9-22-15(19)14-10(3)13-11(7-6-8-12(13)23-14)17-18-16(20)21-5-2/h4-9H2,1-3H3,(H,18,20)/b17-11+.
What are the key properties of propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4E)-4-(ethoxycarbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19162764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).