3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate

C21H23BrN2O5 — CID 4934519

IUPAC3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCOc1ccc(C(=O)NNC(=O)CCC(=O)OCCCc2ccccc2)cc1Br
InChIInChI=1S/C21H23BrN2O5/c1-28-18-10-9-16(14-17(18)22)21(27)24-23-19(25)11-12-20(26)29-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,23,25)(H,24,27)
InChIKeySLDFVHAKUDBKHE-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.17
Rot. Bonds9

About 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate

3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate (PubChem CID 4934519) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
PubChem CID4934519
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate
SMILESCOc1ccc(C(=O)NNC(=O)CCC(=O)OCCCc2ccccc2)cc1Br
InChIInChI=1S/C21H23BrN2O5/c1-28-18-10-9-16(14-17(18)22)21(27)24-23-19(25)11-12-20(26)29-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,23,25)(H,24,27)
InChIKeySLDFVHAKUDBKHE-UHFFFAOYSA-N
XLogP3.17
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
1-N',9-N'-bis(3-bromo-4-methoxybenzoyl)nonanedihydrazide
CID 5241473
3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4934972
3-bromo-4-(3-phenylpropoxy)benzohydrazide
CID 54793160
3,4-dimethoxy-N'-(3-phenylpropanoyl)benzohydrazide
CID 1107941
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934472
3,4-dimethoxy-N'-[4-(2-phenylethoxy)butanoyl]benzohydrazide
CID 55833812
2-phenylethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 4946923
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
3-phenylpropyl 4-[2-[2-(2-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934480
2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 17339002

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate (CID 4934519) is 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate is COc1ccc(C(=O)NNC(=O)CCC(=O)OCCCc2ccccc2)cc1Br.
What is the InChIKey of 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is SLDFVHAKUDBKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-28-18-10-9-16(14-17(18)22)21(27)24-23-19(25)11-12-20(26)29-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,23,25)(H,24,27).
What are the key properties of 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate?
3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 463.33 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[2-(3-bromo-4-methoxybenzoyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4934519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).