N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide

C21H23BrN2O4 — CID 3326196

IUPACN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide
SMILESCOc1ccccc1C=CC(=O)NNC(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H23BrN2O4/c1-14(2)16-8-10-19(17(22)12-16)28-13-21(26)24-23-20(25)11-9-15-6-4-5-7-18(15)27-3/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyHRKCGNLNBSOLKP-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.82
Rot. Bonds7

About N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide

N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide (PubChem CID 3326196) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide
PubChem CID3326196
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide
SMILESCOc1ccccc1C=CC(=O)NNC(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C21H23BrN2O4/c1-14(2)16-8-10-19(17(22)12-16)28-13-21(26)24-23-20(25)11-9-15-6-4-5-7-18(15)27-3/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyHRKCGNLNBSOLKP-UHFFFAOYSA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.82
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-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3334135
(E)-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide
CID 78771977
(E)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 6232626
1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea
CID 3328343
(E)-N'-[2-(2-chlorophenoxy)acetyl]-3-(4-propan-2-ylphenyl)prop-2-enehydrazide
CID 9470192
2-(2-bromo-4-propan-2-ylphenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 19201682
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N'-[2-(2-methylphenoxy)acetyl]prop-2-enehydrazide
CID 9320640
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-2-butoxybenzohydrazide
CID 4941268
(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227686
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 3332977

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide?
The IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide (CID 3326196) is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide is COc1ccccc1C=CC(=O)NNC(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide?
The InChIKey is HRKCGNLNBSOLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14(2)16-8-10-19(17(22)12-16)28-13-21(26)24-23-20(25)11-9-15-6-4-5-7-18(15)27-3/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide?
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide has a molecular weight of 447.33 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-(2-methoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 3326196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).