4-(3-octylphenyl)iminobutyl benzoate

C25H33NO2 — CID 175881023

IUPAC4-(3-octylphenyl)iminobutyl benzoate
SMILESCCCCCCCCc1cccc(/N=C/CCCOC(=O)c2ccccc2)c1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-6-8-14-22-15-13-18-24(21-22)26-19-11-12-20-28-25(27)23-16-9-7-10-17-23/h7,9-10,13,15-19,21H,2-6,8,11-12,14,20H2,1H3/b26-19+
InChIKeyXIRNEOSTMPQTOP-LGUFXXKBSA-N
MW379.54 g/mol
LogP6.93
Rot. Bonds13

About 4-(3-octylphenyl)iminobutyl benzoate

4-(3-octylphenyl)iminobutyl benzoate (PubChem CID 175881023) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 4-(3-octylphenyl)iminobutyl benzoate.

Molecular Properties

Compound Name4-(3-octylphenyl)iminobutyl benzoate
PubChem CID175881023
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name4-(3-octylphenyl)iminobutyl benzoate
SMILESCCCCCCCCc1cccc(/N=C/CCCOC(=O)c2ccccc2)c1
InChIInChI=1S/C25H33NO2/c1-2-3-4-5-6-8-14-22-15-13-18-24(21-22)26-19-11-12-20-28-25(27)23-16-9-7-10-17-23/h7,9-10,13,15-19,21H,2-6,8,11-12,14,20H2,1H3/b26-19+
InChIKeyXIRNEOSTMPQTOP-LGUFXXKBSA-N
XLogP6.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-phenyliminobutyl 4-methyl-3-propylbenzoate
CID 175414070
hexyl benzoate
CID 23235
N-[4-[3-[3-(undecylideneamino)phenyl]propyl]phenyl]undecan-1-imine
CID 67216088
2-decoxyethyl 3-butylbenzoate
CID 140608717
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
2-nonoxyethyl benzoate
CID 140608587
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331

Frequently Asked Questions

What is the IUPAC name of 4-(3-octylphenyl)iminobutyl benzoate?
The IUPAC name of 4-(3-octylphenyl)iminobutyl benzoate (CID 175881023) is 4-(3-octylphenyl)iminobutyl benzoate.
What is the SMILES notation for 4-(3-octylphenyl)iminobutyl benzoate?
The canonical SMILES for 4-(3-octylphenyl)iminobutyl benzoate is CCCCCCCCc1cccc(/N=C/CCCOC(=O)c2ccccc2)c1.
What is the InChIKey of 4-(3-octylphenyl)iminobutyl benzoate?
The InChIKey is XIRNEOSTMPQTOP-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H33NO2/c1-2-3-4-5-6-8-14-22-15-13-18-24(21-22)26-19-11-12-20-28-25(27)23-16-9-7-10-17-23/h7,9-10,13,15-19,21H,2-6,8,11-12,14,20H2,1H3/b26-19+.
What are the key properties of 4-(3-octylphenyl)iminobutyl benzoate?
4-(3-octylphenyl)iminobutyl benzoate has a molecular weight of 379.54 g/mol, XLogP of 6.93, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-octylphenyl)iminobutyl benzoate is sourced from PubChem (CID 175881023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).