(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one

C22H22O5 — CID 122378834

IUPAC(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1O
InChIInChI=1S/C22H22O5/c1-26-20-9-7-14(12-19(20)24)10-16-4-3-5-17(22(16)25)11-15-6-8-18(23)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+
InChIKeyJLTQFUYOMAWHJF-OTYYAQKOSA-N
MW366.41 g/mol
LogP4.34
Rot. Bonds4

About (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 122378834) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID122378834
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1O
InChIInChI=1S/C22H22O5/c1-26-20-9-7-14(12-19(20)24)10-16-4-3-5-17(22(16)25)11-15-6-8-18(23)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+
InChIKeyJLTQFUYOMAWHJF-OTYYAQKOSA-N
XLogP4.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (CID 122378834) is (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1O.
What is the InChIKey of (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is JLTQFUYOMAWHJF-OTYYAQKOSA-N. The full InChI is InChI=1S/C22H22O5/c1-26-20-9-7-14(12-19(20)24)10-16-4-3-5-17(22(16)25)11-15-6-8-18(23)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+.
What are the key properties of (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 366.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 122378834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).