(2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide

C22H21FN2O4 — CID 9091795

IUPAC(2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c1-3-19-18(17-6-4-5-7-20(17)29-19)12-13-21(26)24-25-22(27)14(2)28-16-10-8-15(23)9-11-16/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27)/b13-12+/t14-/m0/s1
InChIKeyISUPQTXMEIJGKQ-FNDVETGQSA-N
MW396.42 g/mol
LogP3.76
Rot. Bonds6

About (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide

(2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide (PubChem CID 9091795) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide.

Molecular Properties

Compound Name(2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
PubChem CID9091795
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O4/c1-3-19-18(17-6-4-5-7-20(17)29-19)12-13-21(26)24-25-22(27)14(2)28-16-10-8-15(23)9-11-16/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27)/b13-12+/t14-/m0/s1
InChIKeyISUPQTXMEIJGKQ-FNDVETGQSA-N
XLogP3.76
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.76
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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Related Compounds

N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-4-fluorobenzohydrazide
CID 8870811
(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(furan-2-yl)prop-2-enoyl]propanehydrazide
CID 7779836
1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086021
(2R)-2-(4-fluorophenoxy)-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]propanehydrazide
CID 9367846
(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(3-methylphenyl)prop-2-enoyl]propanehydrazide
CID 9367296
(2R)-N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9368256
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 26687668
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 24638289
N-[3-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708299
N'-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 24566001
(2S)-2-(4-ethoxyphenoxy)-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]propanehydrazide
CID 8960600
(2S)-N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-2-(2-fluorophenoxy)propanehydrazide
CID 9373459

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide?
The IUPAC name of (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide (CID 9091795) is (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide.
What is the SMILES notation for (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide?
The canonical SMILES for (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide is CCc1oc2ccccc2c1/C=C/C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1.
What is the InChIKey of (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide?
The InChIKey is ISUPQTXMEIJGKQ-FNDVETGQSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-3-19-18(17-6-4-5-7-20(17)29-19)12-13-21(26)24-25-22(27)14(2)28-16-10-8-15(23)9-11-16/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27)/b13-12+/t14-/m0/s1.
What are the key properties of (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide?
(2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide has a molecular weight of 396.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide is sourced from PubChem (CID 9091795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).