2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide

C36H54N4O6 — CID 101307112

IUPAC2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide
SMILESCCCCCc1ccc(C(=O)NNC(=O)C(CCCC)(CCCCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1
InChIInChI=1S/C36H54N4O6/c1-5-9-13-16-26-18-20-28(30(41)24-26)32(43)37-39-34(45)36(22-12-8-4,23-15-11-7-3)35(46)40-38-33(44)29-21-19-27(25-31(29)42)17-14-10-6-2/h18-21,24-25,41-42H,5-17,22-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyWACRRMKTCJQKLF-UHFFFAOYSA-N
MW638.85 g/mol
LogP6.54
Rot. Bonds19

About 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide

2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide (PubChem CID 101307112) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide.

Molecular Properties

Compound Name2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide
PubChem CID101307112
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide
SMILESCCCCCc1ccc(C(=O)NNC(=O)C(CCCC)(CCCCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1
InChIInChI=1S/C36H54N4O6/c1-5-9-13-16-26-18-20-28(30(41)24-26)32(43)37-39-34(45)36(22-12-8-4,23-15-11-7-3)35(46)40-38-33(44)29-21-19-27(25-31(29)42)17-14-10-6-2/h18-21,24-25,41-42H,5-17,22-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)
InChIKeyWACRRMKTCJQKLF-UHFFFAOYSA-N
XLogP6.54
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-N',3-N'-bis(4-butyl-2-hydroxybenzoyl)-2-pentylpropanedihydrazide
CID 101306119
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
2-butyl-5-ethyl-1-N',6-N'-bis(2-hydroxy-4-pentylbenzoyl)hexanedihydrazide
CID 101307084
(2,4-dihydroxyphenyl)-(4-dodecyl-2-hydroxyphenyl)methanone
CID 23069369
1-N',8-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-methyl-7-propyloctanedihydrazide
CID 101307060
2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide
CID 101307074
4-butyl-2-hydroxybenzoic acid
CID 14895249
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
1-N',3-N'-bis(2-hydroxy-5-pentylbenzoyl)-2-nonylpropanedihydrazide
CID 101307001
1-N',3-N'-dibenzoyl-2,2-dibutylpropanedihydrazide
CID 134124725
N'-dodecanoyl-2,4-dihydroxybenzohydrazide
CID 18983784
calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
CID 101311350

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide?
The IUPAC name of 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide (CID 101307112) is 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide.
What is the SMILES notation for 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide?
The canonical SMILES for 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide is CCCCCc1ccc(C(=O)NNC(=O)C(CCCC)(CCCCC)C(=O)NNC(=O)c2ccc(CCCCC)cc2O)c(O)c1.
What is the InChIKey of 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide?
The InChIKey is WACRRMKTCJQKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-5-9-13-16-26-18-20-28(30(41)24-26)32(43)37-39-34(45)36(22-12-8-4,23-15-11-7-3)35(46)40-38-33(44)29-21-19-27(25-31(29)42)17-14-10-6-2/h18-21,24-25,41-42H,5-17,22-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46).
What are the key properties of 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide?
2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide has a molecular weight of 638.85 g/mol, XLogP of 6.54, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-N',3-N'-bis(2-hydroxy-4-pentylbenzoyl)-2-pentylpropanedihydrazide is sourced from PubChem (CID 101307112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).