3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide

C22H27BrN2O4 — CID 17342893

IUPAC3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide
SMILESCCCOc1ccc(C(=O)NNC(=O)COc2cc(C)ccc2C(C)C)cc1Br
InChIInChI=1S/C22H27BrN2O4/c1-5-10-28-19-9-7-16(12-18(19)23)22(27)25-24-21(26)13-29-20-11-15(4)6-8-17(20)14(2)3/h6-9,11-12,14H,5,10,13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHFZQNGYXBCPWFK-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.51
Rot. Bonds8

About 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide

3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide (PubChem CID 17342893) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide
PubChem CID17342893
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Name3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide
SMILESCCCOc1ccc(C(=O)NNC(=O)COc2cc(C)ccc2C(C)C)cc1Br
InChIInChI=1S/C22H27BrN2O4/c1-5-10-28-19-9-7-16(12-18(19)23)22(27)25-24-21(26)13-29-20-11-15(4)6-8-17(20)14(2)3/h6-9,11-12,14H,5,10,13H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyHFZQNGYXBCPWFK-UHFFFAOYSA-N
XLogP4.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4923561
2-(4-bromo-2-chlorophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 4633044
3-iodo-4-methyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 3412471
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
2,4-dimethyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 7600117
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4952125
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 55317018
3-bromo-N'-[2-(2-phenylphenoxy)acetyl]-4-propoxybenzohydrazide
CID 17342831
5-bromo-2-methoxy-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17094394
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-4-pentoxybenzohydrazide
CID 4935351
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-pyrrol-1-ylbenzohydrazide
CID 24517670
3-bromo-4-ethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 17073866

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide?
The IUPAC name of 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide (CID 17342893) is 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide.
What is the SMILES notation for 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide?
The canonical SMILES for 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide is CCCOc1ccc(C(=O)NNC(=O)COc2cc(C)ccc2C(C)C)cc1Br.
What is the InChIKey of 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide?
The InChIKey is HFZQNGYXBCPWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-5-10-28-19-9-7-16(12-18(19)23)22(27)25-24-21(26)13-29-20-11-15(4)6-8-17(20)14(2)3/h6-9,11-12,14H,5,10,13H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide?
3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide has a molecular weight of 463.37 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propoxybenzohydrazide is sourced from PubChem (CID 17342893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).