octyl 4-(benzylideneamino)benzoate

C22H27NO2 — CID 21231557

IUPACoctyl 4-(benzylideneamino)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIInChI=1S/C22H27NO2/c1-2-3-4-5-6-10-17-25-22(24)20-13-15-21(16-14-20)23-18-19-11-8-7-9-12-19/h7-9,11-16,18H,2-6,10,17H2,1H3/b23-18+
InChIKeyZXYYIFWDGWQRAR-PTGBLXJZSA-N
MW337.46 g/mol
LogP5.95
Rot. Bonds10

About octyl 4-(benzylideneamino)benzoate

octyl 4-(benzylideneamino)benzoate (PubChem CID 21231557) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is octyl 4-(benzylideneamino)benzoate.

Molecular Properties

Compound Nameoctyl 4-(benzylideneamino)benzoate
PubChem CID21231557
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Nameoctyl 4-(benzylideneamino)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(/N=C/c2ccccc2)cc1
InChIInChI=1S/C22H27NO2/c1-2-3-4-5-6-10-17-25-22(24)20-13-15-21(16-14-20)23-18-19-11-8-7-9-12-19/h7-9,11-16,18H,2-6,10,17H2,1H3/b23-18+
InChIKeyZXYYIFWDGWQRAR-PTGBLXJZSA-N
XLogP5.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.95
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

pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387991
hexyl benzoate
CID 23235
dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387999
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
CID 172820816
CID 172820816
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl 2-[[4-[4-[[4-[[4-[4-(3-oxo-3-tetradecoxy-2-tetradecoxycarbonylprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
CID 101140814

Frequently Asked Questions

What is the IUPAC name of octyl 4-(benzylideneamino)benzoate?
The IUPAC name of octyl 4-(benzylideneamino)benzoate (CID 21231557) is octyl 4-(benzylideneamino)benzoate.
What is the SMILES notation for octyl 4-(benzylideneamino)benzoate?
The canonical SMILES for octyl 4-(benzylideneamino)benzoate is CCCCCCCCOC(=O)c1ccc(/N=C/c2ccccc2)cc1.
What is the InChIKey of octyl 4-(benzylideneamino)benzoate?
The InChIKey is ZXYYIFWDGWQRAR-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H27NO2/c1-2-3-4-5-6-10-17-25-22(24)20-13-15-21(16-14-20)23-18-19-11-8-7-9-12-19/h7-9,11-16,18H,2-6,10,17H2,1H3/b23-18+.
What are the key properties of octyl 4-(benzylideneamino)benzoate?
octyl 4-(benzylideneamino)benzoate has a molecular weight of 337.46 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(benzylideneamino)benzoate is sourced from PubChem (CID 21231557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).