(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide

C21H22BrN3O5 — CID 17176125

IUPAC(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C21H22BrN3O5/c1-21(2,3)15-8-9-18(17(22)12-15)30-13-20(27)24-23-19(26)10-7-14-5-4-6-16(11-14)25(28)29/h4-12H,13H2,1-3H3,(H,23,26)(H,24,27)/b10-7+
InChIKeyGTXRXCRGLJAOAN-JXMROGBWSA-N
MW476.33 g/mol
LogP3.89
Rot. Bonds6

About (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide

(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide (PubChem CID 17176125) has the molecular formula C21H22BrN3O5 and a molecular weight of 476.33 g/mol. Its IUPAC name is (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
PubChem CID17176125
Molecular FormulaC21H22BrN3O5
Molecular Weight476.33 g/mol
Exact Mass475.07
IUPAC Name(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C21H22BrN3O5/c1-21(2,3)15-8-9-18(17(22)12-15)30-13-20(27)24-23-19(26)10-7-14-5-4-6-16(11-14)25(28)29/h4-12H,13H2,1-3H3,(H,23,26)(H,24,27)/b10-7+
InChIKeyGTXRXCRGLJAOAN-JXMROGBWSA-N
XLogP3.89
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.89
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-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176414
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 4922426
(E)-3-(3-nitrophenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17176076
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dinitrobenzohydrazide
CID 4922335
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176402
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951428
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-4-nitrobenzamide
CID 4922520
(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6231391
(E)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 6232652
2-(2-bromo-4-tert-butylphenoxy)-N'-(2-naphthalen-1-yloxyacetyl)acetohydrazide
CID 4922415
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide (CID 17176125) is (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide is CC(C)(C)c1ccc(OCC(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide?
The InChIKey is GTXRXCRGLJAOAN-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22BrN3O5/c1-21(2,3)15-8-9-18(17(22)12-15)30-13-20(27)24-23-19(26)10-7-14-5-4-6-16(11-14)25(28)29/h4-12H,13H2,1-3H3,(H,23,26)(H,24,27)/b10-7+.
What are the key properties of (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide?
(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide has a molecular weight of 476.33 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide is sourced from PubChem (CID 17176125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).