2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol

C26H36N2O4 — CID 135684564

IUPAC2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
SMILESCc1ccc(O)c(/C(CCCCCCCCCC/C(=N\O)c2cc(C)ccc2O)=N/O)c1
InChIInChI=1S/C26H36N2O4/c1-19-13-15-25(29)21(17-19)23(27-31)11-9-7-5-3-4-6-8-10-12-24(28-32)22-18-20(2)14-16-26(22)30/h13-18,29-32H,3-12H2,1-2H3/b27-23+,28-24+
InChIKeyANFNIGZCOYDJTJ-LMCGJEQXSA-N
MW440.58 g/mol
LogP6.67
Rot. Bonds13

About 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol

2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol (PubChem CID 135684564) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
PubChem CID135684564
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
SMILESCc1ccc(O)c(/C(CCCCCCCCCC/C(=N\O)c2cc(C)ccc2O)=N/O)c1
InChIInChI=1S/C26H36N2O4/c1-19-13-15-25(29)21(17-19)23(27-31)11-9-7-5-3-4-6-8-10-12-24(28-32)22-18-20(2)14-16-26(22)30/h13-18,29-32H,3-12H2,1-2H3/b27-23+,28-24+
InChIKeyANFNIGZCOYDJTJ-LMCGJEQXSA-N
XLogP6.67
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol?
The IUPAC name of 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol (CID 135684564) is 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol.
What is the SMILES notation for 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol?
The canonical SMILES for 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol is Cc1ccc(O)c(/C(CCCCCCCCCC/C(=N\O)c2cc(C)ccc2O)=N/O)c1.
What is the InChIKey of 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol?
The InChIKey is ANFNIGZCOYDJTJ-LMCGJEQXSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-19-13-15-25(29)21(17-19)23(27-31)11-9-7-5-3-4-6-8-10-12-24(28-32)22-18-20(2)14-16-26(22)30/h13-18,29-32H,3-12H2,1-2H3/b27-23+,28-24+.
What are the key properties of 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol?
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol has a molecular weight of 440.58 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol is sourced from PubChem (CID 135684564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).