2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one

C26H32N2O6 — CID 135998891

IUPAC2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(\C)C1=C(O)CC(c2ccc(C3CC(=O)C(/C(C)=N/OCC)=C(O)C3)cc2)CC1=O
InChIInChI=1S/C26H32N2O6/c1-5-33-27-15(3)25-21(29)11-19(12-22(25)30)17-7-9-18(10-8-17)20-13-23(31)26(24(32)14-20)16(4)28-34-6-2/h7-10,19-20,29,31H,5-6,11-14H2,1-4H3/b27-15+,28-16+
InChIKeyTZJISDQRHZKOQH-DPCVLPDWSA-N
MW468.55 g/mol
LogP5.03
Rot. Bonds8

About 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one

2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135998891) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135998891
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(\C)C1=C(O)CC(c2ccc(C3CC(=O)C(/C(C)=N/OCC)=C(O)C3)cc2)CC1=O
InChIInChI=1S/C26H32N2O6/c1-5-33-27-15(3)25-21(29)11-19(12-22(25)30)17-7-9-18(10-8-17)20-13-23(31)26(24(32)14-20)16(4)28-34-6-2/h7-10,19-20,29,31H,5-6,11-14H2,1-4H3/b27-15+,28-16+
InChIKeyTZJISDQRHZKOQH-DPCVLPDWSA-N
XLogP5.03
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one (CID 135998891) is 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one is CCO/N=C(\C)C1=C(O)CC(c2ccc(C3CC(=O)C(/C(C)=N/OCC)=C(O)C3)cc2)CC1=O.
What is the InChIKey of 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is TZJISDQRHZKOQH-DPCVLPDWSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-5-33-27-15(3)25-21(29)11-19(12-22(25)30)17-7-9-18(10-8-17)20-13-23(31)26(24(32)14-20)16(4)28-34-6-2/h7-10,19-20,29,31H,5-6,11-14H2,1-4H3/b27-15+,28-16+.
What are the key properties of 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 468.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135998891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).