(6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one

C26H22O3 — CID 171354653

IUPAC(6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one
SMILESO=C1C=CCC/C1=C\c1ccc(Oc2ccc(/C=C3\CCC=CC3=O)cc2)cc1
InChIInChI=1S/C26H22O3/c27-25-7-3-1-5-21(25)17-19-9-13-23(14-10-19)29-24-15-11-20(12-16-24)18-22-6-2-4-8-26(22)28/h3-4,7-18H,1-2,5-6H2/b21-17+,22-18+
InChIKeyBIAIWJANZKBISX-KSTNYAOJSA-N
MW382.46 g/mol
LogP6.08
Rot. Bonds4

About (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one

(6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one (PubChem CID 171354653) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one
PubChem CID171354653
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Name(6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one
SMILESO=C1C=CCC/C1=C\c1ccc(Oc2ccc(/C=C3\CCC=CC3=O)cc2)cc1
InChIInChI=1S/C26H22O3/c27-25-7-3-1-5-21(25)17-19-9-13-23(14-10-19)29-24-15-11-20(12-16-24)18-22-6-2-4-8-26(22)28/h3-4,7-18H,1-2,5-6H2/b21-17+,22-18+
InChIKeyBIAIWJANZKBISX-KSTNYAOJSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one?
The IUPAC name of (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one (CID 171354653) is (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one.
What is the SMILES notation for (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one?
The canonical SMILES for (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one is O=C1C=CCC/C1=C\c1ccc(Oc2ccc(/C=C3\CCC=CC3=O)cc2)cc1.
What is the InChIKey of (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one?
The InChIKey is BIAIWJANZKBISX-KSTNYAOJSA-N. The full InChI is InChI=1S/C26H22O3/c27-25-7-3-1-5-21(25)17-19-9-13-23(14-10-19)29-24-15-11-20(12-16-24)18-22-6-2-4-8-26(22)28/h3-4,7-18H,1-2,5-6H2/b21-17+,22-18+.
What are the key properties of (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one?
(6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one has a molecular weight of 382.46 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[4-[4-[(E)-(2-oxocyclohex-3-en-1-ylidene)methyl]phenoxy]phenyl]methylidene]cyclohex-2-en-1-one is sourced from PubChem (CID 171354653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).