(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide

C21H23N3O5 — CID 17187004

IUPAC(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O5/c1-3-15(2)18-6-4-5-7-19(18)29-14-21(26)23-22-20(25)13-10-16-8-11-17(12-9-16)24(27)28/h4-13,15H,3,14H2,1-2H3,(H,22,25)(H,23,26)/b13-10+
InChIKeyAXHQAKQVSDNBKG-JLHYYAGUSA-N
MW397.43 g/mol
LogP3.35
Rot. Bonds8

About (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide

(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide (PubChem CID 17187004) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
PubChem CID17187004
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
SMILESCCC(C)c1ccccc1OCC(=O)NNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N3O5/c1-3-15(2)18-6-4-5-7-19(18)29-14-21(26)23-22-20(25)13-10-16-8-11-17(12-9-16)24(27)28/h4-13,15H,3,14H2,1-2H3,(H,22,25)(H,23,26)/b13-10+
InChIKeyAXHQAKQVSDNBKG-JLHYYAGUSA-N
XLogP3.35
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.35
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-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187333
(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17176076
(E)-N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 2062687
(E)-3-(4-nitrophenyl)-N'-[2-(2-phenylphenoxy)acetyl]prop-2-enehydrazide
CID 6182233
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 5415947
(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187002
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
(E)-3-(4-chlorophenyl)-N'-[2-(4-nitrophenoxy)acetyl]prop-2-enehydrazide
CID 17195593
N'-[2-(2-butan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955561
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3902782
(E)-N'-[2-(2-chlorophenoxy)acetyl]-3-(4-propan-2-ylphenyl)prop-2-enehydrazide
CID 9470192

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide (CID 17187004) is (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide is CCC(C)c1ccccc1OCC(=O)NNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
The InChIKey is AXHQAKQVSDNBKG-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-15(2)18-6-4-5-7-19(18)29-14-21(26)23-22-20(25)13-10-16-8-11-17(12-9-16)24(27)28/h4-13,15H,3,14H2,1-2H3,(H,22,25)(H,23,26)/b13-10+.
What are the key properties of (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide?
(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide has a molecular weight of 397.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(4-nitrophenyl)prop-2-enehydrazide is sourced from PubChem (CID 17187004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).