2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide

C42H66N4O6 — CID 101307423

IUPAC2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
SMILESCCCCCCCCc1cccc(C(=O)NNC(=O)C(CC)CC(CCCCC)C(=O)NNC(=O)c2cccc(CCCCCCCC)c2O)c1O
InChIInChI=1S/C42H66N4O6/c1-5-9-12-14-16-19-23-32-26-21-28-35(37(32)47)41(51)45-43-39(49)31(8-4)30-34(25-18-11-7-3)40(50)44-46-42(52)36-29-22-27-33(38(36)48)24-20-17-15-13-10-6-2/h21-22,26-29,31,34,47-48H,5-20,23-25,30H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyKLBMAXUHMLWTAH-UHFFFAOYSA-N
MW723.01 g/mol
LogP8.74
Rot. Bonds25

About 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide

2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide (PubChem CID 101307423) has the molecular formula C42H66N4O6 and a molecular weight of 723.01 g/mol. Its IUPAC name is 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide.

Molecular Properties

Compound Name2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
PubChem CID101307423
Molecular FormulaC42H66N4O6
Molecular Weight723.01 g/mol
Exact Mass722.50
IUPAC Name2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide
SMILESCCCCCCCCc1cccc(C(=O)NNC(=O)C(CC)CC(CCCCC)C(=O)NNC(=O)c2cccc(CCCCCCCC)c2O)c1O
InChIInChI=1S/C42H66N4O6/c1-5-9-12-14-16-19-23-32-26-21-28-35(37(32)47)41(51)45-43-39(49)31(8-4)30-34(25-18-11-7-3)40(50)44-46-42(52)36-29-22-27-33(38(36)48)24-20-17-15-13-10-6-2/h21-22,26-29,31,34,47-48H,5-20,23-25,30H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52)
InChIKeyKLBMAXUHMLWTAH-UHFFFAOYSA-N
XLogP8.74
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 58.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

1-N',8-N'-bis(3-butyl-2-hydroxybenzoyl)-2,7-diethyloctanedihydrazide
CID 101306098
2-ethyl-1-N',7-N'-bis(2-hydroxy-3-pentylbenzoyl)-6-propylheptanedihydrazide
CID 101307087
2-butyl-1-N',5-N'-bis(3-butyl-2-hydroxybenzoyl)-4-propylpentanedihydrazide
CID 101306110
1-N',7-N'-bis(3-heptyl-2-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307247
1-N',9-N'-bis(3-hexyl-2-hydroxybenzoyl)-2-propylnonanedihydrazide
CID 101307139
2,7-diethyl-1-N',8-N'-bis(2-hydroxy-4-octylbenzoyl)octanedihydrazide
CID 101307436
2,7-diethyl-1-N',8-N'-bis(2-hydroxybenzoyl)octanedihydrazide
CID 101305999
2-heptyl-1-N',5-N'-bis(2-hexyl-6-hydroxybenzoyl)pentanedihydrazide
CID 101307126
1-N',7-N'-bis(2-hexyl-6-hydroxybenzoyl)-2-pentylheptanedihydrazide
CID 101307134
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-heptyl-N-[2-[(3-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305922
2-heptyl-1-N',5-N'-bis(2-hydroxybenzoyl)pentanedihydrazide
CID 101305980

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide?
The IUPAC name of 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide (CID 101307423) is 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide.
What is the SMILES notation for 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide?
The canonical SMILES for 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide is CCCCCCCCc1cccc(C(=O)NNC(=O)C(CC)CC(CCCCC)C(=O)NNC(=O)c2cccc(CCCCCCCC)c2O)c1O.
What is the InChIKey of 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide?
The InChIKey is KLBMAXUHMLWTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O6/c1-5-9-12-14-16-19-23-32-26-21-28-35(37(32)47)41(51)45-43-39(49)31(8-4)30-34(25-18-11-7-3)40(50)44-46-42(52)36-29-22-27-33(38(36)48)24-20-17-15-13-10-6-2/h21-22,26-29,31,34,47-48H,5-20,23-25,30H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,46,52).
What are the key properties of 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide?
2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide has a molecular weight of 723.01 g/mol, XLogP of 8.74, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N',5-N'-bis(2-hydroxy-3-octylbenzoyl)-4-pentylpentanedihydrazide is sourced from PubChem (CID 101307423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).