4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol

C26H36N2O6 — CID 4144645

IUPAC4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol
SMILESCCOc1ccc(O)c(C(CCCCCCCCC(=NO)c2cc(OCC)ccc2O)=NO)c1
InChIInChI=1S/C26H36N2O6/c1-3-33-19-13-15-25(29)21(17-19)23(27-31)11-9-7-5-6-8-10-12-24(28-32)22-18-20(34-4-2)14-16-26(22)30/h13-18,29-32H,3-12H2,1-2H3
InChIKeyREPLXEDGLHFAMO-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.07
Rot. Bonds15

About 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol

4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol (PubChem CID 4144645) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol.

Molecular Properties

Compound Name4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol
PubChem CID4144645
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol
SMILESCCOc1ccc(O)c(C(CCCCCCCCC(=NO)c2cc(OCC)ccc2O)=NO)c1
InChIInChI=1S/C26H36N2O6/c1-3-33-19-13-15-25(29)21(17-19)23(27-31)11-9-7-5-6-8-10-12-24(28-32)22-18-20(34-4-2)14-16-26(22)30/h13-18,29-32H,3-12H2,1-2H3
InChIKeyREPLXEDGLHFAMO-UHFFFAOYSA-N
XLogP6.07
TPSA124.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

4-ethoxy-2-[(E)-C-[(8E)-8-(5-ethoxy-2-hydroxyphenyl)-8-hydroxyiminooctyl]-N-hydroxycarbonimidoyl]phenol
CID 135589308
4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 5139795
2-[(E)-C-butyl-N-hydroxycarbonimidoyl]-4-ethoxyphenol
CID 135589135
4-butoxy-2-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135615488
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
CID 3348725
5-butoxy-2-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135699539
5-butoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 4282509
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564
2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
4-(N-hydroxy-C-nonylcarbonimidoyl)benzene-1,3-diol
CID 4643220
4-[(E)-N-hydroxy-C-octylcarbonimidoyl]benzene-1,3-diol
CID 135679169
4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol
CID 5201949

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol?
The IUPAC name of 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol (CID 4144645) is 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol.
What is the SMILES notation for 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol?
The canonical SMILES for 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol is CCOc1ccc(O)c(C(CCCCCCCCC(=NO)c2cc(OCC)ccc2O)=NO)c1.
What is the InChIKey of 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol?
The InChIKey is REPLXEDGLHFAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-3-33-19-13-15-25(29)21(17-19)23(27-31)11-9-7-5-6-8-10-12-24(28-32)22-18-20(34-4-2)14-16-26(22)30/h13-18,29-32H,3-12H2,1-2H3.
What are the key properties of 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol?
4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol has a molecular weight of 472.58 g/mol, XLogP of 6.07, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol is sourced from PubChem (CID 4144645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).