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

C22H22O5 — CID 11366

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IUPAC2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3
InChIKeyDHKKONBXGAAFTB-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.34
Rot. Bonds4

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

2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 11366) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID11366
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3
InChIKeyDHKKONBXGAAFTB-UHFFFAOYSA-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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Related Compounds

(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747
(2E,6E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025458
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one
CID 20842383
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986
3,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3391519

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (CID 11366) is 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O.
What is the InChIKey of 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is DHKKONBXGAAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3.
What are the key properties of 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
2,6-bis[(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 2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 11366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).