N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide

C21H21FN2O4 — CID 55332311

IUPACN'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide
SMILESCCOc1cc2c(cc1/C=C/C(=O)NNC(=O)c1ccccc1F)OC(C)C2
InChIInChI=1S/C21H21FN2O4/c1-3-27-18-12-15-10-13(2)28-19(15)11-14(18)8-9-20(25)23-24-21(26)16-6-4-5-7-17(16)22/h4-9,11-13H,3,10H2,1-2H3,(H,23,25)(H,24,26)/b9-8+
InChIKeyIGNFLVXZWIKNSI-CMDGGOBGSA-N
MW384.41 g/mol
LogP3.02
Rot. Bonds5

About N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide

N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide (PubChem CID 55332311) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide
PubChem CID55332311
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC NameN'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide
SMILESCCOc1cc2c(cc1/C=C/C(=O)NNC(=O)c1ccccc1F)OC(C)C2
InChIInChI=1S/C21H21FN2O4/c1-3-27-18-12-15-10-13(2)28-19(15)11-14(18)8-9-20(25)23-24-21(26)16-6-4-5-7-17(16)22/h4-9,11-13H,3,10H2,1-2H3,(H,23,25)(H,24,26)/b9-8+
InChIKeyIGNFLVXZWIKNSI-CMDGGOBGSA-N
XLogP3.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]benzamide
CID 55333089
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9399956
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8567071
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 134026825
N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 76858989
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 55340934
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide (CID 55332311) is N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide is CCOc1cc2c(cc1/C=C/C(=O)NNC(=O)c1ccccc1F)OC(C)C2.
What is the InChIKey of N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
The InChIKey is IGNFLVXZWIKNSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-3-27-18-12-15-10-13(2)28-19(15)11-14(18)8-9-20(25)23-24-21(26)16-6-4-5-7-17(16)22/h4-9,11-13H,3,10H2,1-2H3,(H,23,25)(H,24,26)/b9-8+.
What are the key properties of N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide?
N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide has a molecular weight of 384.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 55332311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).