3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one

C32H40N2O6 — CID 135998893

IUPAC3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(\CCC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CCC)=N/OCC=C)=C(O)C3)c2)CC1=O
InChIInChI=1S/C32H40N2O6/c1-5-10-25(33-39-14-7-3)31-27(35)17-23(18-28(31)36)21-12-9-13-22(16-21)24-19-29(37)32(30(38)20-24)26(11-6-2)34-40-15-8-4/h7-9,12-13,16,23-24,35,37H,3-6,10-11,14-15,17-20H2,1-2H3/b33-25+,34-26+
InChIKeyQPALAOKOKFCQEB-BCEWYCLDSA-N
MW548.68 g/mol
LogP6.92
Rot. Bonds14

About 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one

3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135998893) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID135998893
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC=CCO/N=C(\CCC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CCC)=N/OCC=C)=C(O)C3)c2)CC1=O
InChIInChI=1S/C32H40N2O6/c1-5-10-25(33-39-14-7-3)31-27(35)17-23(18-28(31)36)21-12-9-13-22(16-21)24-19-29(37)32(30(38)20-24)26(11-6-2)34-40-15-8-4/h7-9,12-13,16,23-24,35,37H,3-6,10-11,14-15,17-20H2,1-2H3/b33-25+,34-26+
InChIKeyQPALAOKOKFCQEB-BCEWYCLDSA-N
XLogP6.92
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.92
H-Bond Donors ≤ 52
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': 'isolated_alkene', '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 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one (CID 135998893) is 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one is C=CCO/N=C(\CCC)C1=C(O)CC(c2cccc(C3CC(=O)C(/C(CCC)=N/OCC=C)=C(O)C3)c2)CC1=O.
What is the InChIKey of 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is QPALAOKOKFCQEB-BCEWYCLDSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-5-10-25(33-39-14-7-3)31-27(35)17-23(18-28(31)36)21-12-9-13-22(16-21)24-19-29(37)32(30(38)20-24)26(11-6-2)34-40-15-8-4/h7-9,12-13,16,23-24,35,37H,3-6,10-11,14-15,17-20H2,1-2H3/b33-25+,34-26+.
What are the key properties of 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 548.68 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135998893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).