[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate

C29H41NO4 — CID 136748050

IUPAC[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC[C@@H](C)CC)cc2)c(O)c1
InChIInChI=1S/C29H41NO4/c1-4-6-7-8-9-10-11-12-19-33-27-18-15-25(28(31)20-27)21-30-26-16-13-24(14-17-26)29(32)34-22-23(3)5-2/h13-18,20-21,23,31H,4-12,19,22H2,1-3H3/b30-21+/t23-/m0/s1
InChIKeyFFKHLFDVZSDTGX-DPBBQRGUSA-N
MW467.65 g/mol
LogP7.87
Rot. Bonds16

About [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate

[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate (PubChem CID 136748050) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
PubChem CID136748050
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Name[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC[C@@H](C)CC)cc2)c(O)c1
InChIInChI=1S/C29H41NO4/c1-4-6-7-8-9-10-11-12-19-33-27-18-15-25(28(31)20-27)21-30-26-16-13-24(14-17-26)29(32)34-22-23(3)5-2/h13-18,20-21,23,31H,4-12,19,22H2,1-3H3/b30-21+/t23-/m0/s1
InChIKeyFFKHLFDVZSDTGX-DPBBQRGUSA-N
XLogP7.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
[2-[4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoyl]oxyphenyl] 4-[(2-hydroxy-4-pentoxyphenyl)methylideneamino]benzoate
CID 136879525
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504
2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
[3-[4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxy-2-methylphenyl] 4-[(4-heptoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136832881
[4-[(4-chlorophenyl)iminomethyl]-3-hydroxyphenyl] 4-octoxybenzoate
CID 136694215

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate (CID 136748050) is [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate is CCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)OC[C@@H](C)CC)cc2)c(O)c1.
What is the InChIKey of [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate?
The InChIKey is FFKHLFDVZSDTGX-DPBBQRGUSA-N. The full InChI is InChI=1S/C29H41NO4/c1-4-6-7-8-9-10-11-12-19-33-27-18-15-25(28(31)20-27)21-30-26-16-13-24(14-17-26)29(32)34-22-23(3)5-2/h13-18,20-21,23,31H,4-12,19,22H2,1-3H3/b30-21+/t23-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate?
[(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate has a molecular weight of 467.65 g/mol, XLogP of 7.87, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 4-[(4-decoxy-2-hydroxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 136748050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).