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

C28H36N2O6 — CID 135939025

IUPAC2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CC)=N/OCC)=C(O)C3)c2)CC1=O
InChIInChI=1S/C28H36N2O6/c1-5-21(29-35-7-3)27-23(31)13-19(14-24(27)32)17-10-9-11-18(12-17)20-15-25(33)28(26(34)16-20)22(6-2)30-36-8-4/h9-12,19-20,31,33H,5-8,13-16H2,1-4H3/b29-21+,30-22+
InChIKeyOZEWRTDUHMTWLP-VFIVCBTMSA-N
MW496.60 g/mol
LogP5.81
Rot. Bonds10

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

2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135939025) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135939025
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CC)=N/OCC)=C(O)C3)c2)CC1=O
InChIInChI=1S/C28H36N2O6/c1-5-21(29-35-7-3)27-23(31)13-19(14-24(27)32)17-10-9-11-18(12-17)20-15-25(33)28(26(34)16-20)22(6-2)30-36-8-4/h9-12,19-20,31,33H,5-8,13-16H2,1-4H3/b29-21+,30-22+
InChIKeyOZEWRTDUHMTWLP-VFIVCBTMSA-N
XLogP5.81
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.81
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-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one (CID 135939025) is 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-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-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one is CCO/N=C(\CC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CC)=N/OCC)=C(O)C3)c2)CC1=O.
What is the InChIKey of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is OZEWRTDUHMTWLP-VFIVCBTMSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-5-21(29-35-7-3)27-23(31)13-19(14-24(27)32)17-10-9-11-18(12-17)20-15-25(33)28(26(34)16-20)22(6-2)30-36-8-4/h9-12,19-20,31,33H,5-8,13-16H2,1-4H3/b29-21+,30-22+.
What are the key properties of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one?
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 496.60 g/mol, XLogP of 5.81, 10 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-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135939025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).