(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide

C20H21N3O5 — CID 17176076

IUPAC(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
SMILESCC(C)c1ccccc1OCC(=O)NNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c1-14(2)17-8-3-4-9-18(17)28-13-20(25)22-21-19(24)11-10-15-6-5-7-16(12-15)23(26)27/h3-12,14H,13H2,1-2H3,(H,21,24)(H,22,25)/b11-10+
InChIKeyGAEHMOKGLXDVGF-ZHACJKMWSA-N
MW383.40 g/mol
LogP2.96
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide

(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide (PubChem CID 17176076) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
PubChem CID17176076
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
SMILESCC(C)c1ccccc1OCC(=O)NNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5/c1-14(2)17-8-3-4-9-18(17)28-13-20(25)22-21-19(24)11-10-15-6-5-7-16(12-15)23(26)27/h3-12,14H,13H2,1-2H3,(H,21,24)(H,22,25)/b11-10+
InChIKeyGAEHMOKGLXDVGF-ZHACJKMWSA-N
XLogP2.96
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187004
(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 17176125
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225
(E)-3-(3-nitrophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17176378
4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 17176089
(E)-N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187333
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176414
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176402
(E)-3-(4-nitrophenyl)-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 6182233
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 927147
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide (CID 17176076) is (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide is CC(C)c1ccccc1OCC(=O)NNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is GAEHMOKGLXDVGF-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-14(2)17-8-3-4-9-18(17)28-13-20(25)22-21-19(24)11-10-15-6-5-7-16(12-15)23(26)27/h3-12,14H,13H2,1-2H3,(H,21,24)(H,22,25)/b11-10+.
What are the key properties of (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide?
(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 383.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 17176076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).