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

C22H25BrN2O3 — CID 4922426

IUPACN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
SMILESCc1ccc(C=CC(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C22H25BrN2O3/c1-15-5-7-16(8-6-15)9-12-20(26)24-25-21(27)14-28-19-11-10-17(13-18(19)23)22(2,3)4/h5-13H,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyPVWQQAAZZGEBLQ-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.29
Rot. Bonds5

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

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide (PubChem CID 4922426) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
PubChem CID4922426
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
SMILESCc1ccc(C=CC(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1
InChIInChI=1S/C22H25BrN2O3/c1-15-5-7-16(8-6-15)9-12-20(26)24-25-21(27)14-28-19-11-10-17(13-18(19)23)22(2,3)4/h5-13H,14H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyPVWQQAAZZGEBLQ-UHFFFAOYSA-N
XLogP4.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6170411
(E)-N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6231391
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
(E)-N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 17176125
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
(E)-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6232718
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
(E)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6120896
(E)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121079
(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121077
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
(E)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 6232652

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide?
The IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide (CID 4922426) is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide is Cc1ccc(C=CC(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1.
What is the InChIKey of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide?
The InChIKey is PVWQQAAZZGEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-15-5-7-16(8-6-15)9-12-20(26)24-25-21(27)14-28-19-11-10-17(13-18(19)23)22(2,3)4/h5-13H,14H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide?
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide has a molecular weight of 445.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide is sourced from PubChem (CID 4922426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).