octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate

C24H30N2O5 — CID 3909046

IUPACoctan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1OCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-3-5-7-14-19(4-2)31-24(29)20-15-10-11-16-21(20)30-17-22(27)25-26-23(28)18-12-8-6-9-13-18/h6,8-13,15-16,19H,3-5,7,14,17H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYVLZXDWZDADGPI-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.04
Rot. Bonds11

About octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate

octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate (PubChem CID 3909046) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameoctan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate
PubChem CID3909046
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nameoctan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1OCC(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-3-5-7-14-19(4-2)31-24(29)20-15-10-11-16-21(20)30-17-22(27)25-26-23(28)18-12-8-6-9-13-18/h6,8-13,15-16,19H,3-5,7,14,17H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyYVLZXDWZDADGPI-UHFFFAOYSA-N
XLogP4.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.04
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

dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
octan-3-yl benzoate
CID 12820016
pentadecan-5-yl 2-methoxybenzoate
CID 531554
octan-3-yl 2-aminobenzoate
CID 135329802
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
[2-(2-hydroxypropoxy)-3-(2-octan-3-yloxycarbonylphenoxy)propyl] 2-hydroxybenzoate
CID 91069074
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
tetradecan-4-yl 2-methoxybenzoate
CID 531550
N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 922574

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate?
The IUPAC name of octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate (CID 3909046) is octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate.
What is the SMILES notation for octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate?
The canonical SMILES for octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate is CCCCCC(CC)OC(=O)c1ccccc1OCC(=O)NNC(=O)c1ccccc1.
What is the InChIKey of octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate?
The InChIKey is YVLZXDWZDADGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-3-5-7-14-19(4-2)31-24(29)20-15-10-11-16-21(20)30-17-22(27)25-26-23(28)18-12-8-6-9-13-18/h6,8-13,15-16,19H,3-5,7,14,17H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate?
octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate has a molecular weight of 426.51 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 3909046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).