(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one

C29H36O5 — CID 19616429

IUPAC(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCCCOc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OCCC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C29H36O5/c1-6-12-33-25-10-8-21(18-27(25)31-4)16-23-14-20(3)15-24(29(23)30)17-22-9-11-26(34-13-7-2)28(19-22)32-5/h8-11,16-20H,6-7,12-15H2,1-5H3/b23-16+,24-17+
InChIKeyQZEVTDDKFOXMNU-WPHIWBHXSA-N
MW464.60 g/mol
LogP6.75
Rot. Bonds10

About (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one

(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 19616429) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID19616429
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCCCOc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OCCC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C29H36O5/c1-6-12-33-25-10-8-21(18-27(25)31-4)16-23-14-20(3)15-24(29(23)30)17-22-9-11-26(34-13-7-2)28(19-22)32-5/h8-11,16-20H,6-7,12-15H2,1-5H3/b23-16+,24-17+
InChIKeyQZEVTDDKFOXMNU-WPHIWBHXSA-N
XLogP6.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 56.75
H-Bond Donors ≤ 50
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'}

Analyze (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
CID 155530851
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 7064602
(3E)-3-[(3-methoxy-4-nonoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110532361
3-(3-methoxy-4-propoxyphenyl)prop-2-enal
CID 79331084
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968
4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780
6-hydroxy-2-[(3-methoxy-4-propoxyphenyl)methylidene]-1-benzofuran-3-one
CID 54352699
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
(2E,6E)-4-tert-butyl-2,6-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 46505888

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one (CID 19616429) is (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one is CCCOc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OCCC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is QZEVTDDKFOXMNU-WPHIWBHXSA-N. The full InChI is InChI=1S/C29H36O5/c1-6-12-33-25-10-8-21(18-27(25)31-4)16-23-14-20(3)15-24(29(23)30)17-22-9-11-26(34-13-7-2)28(19-22)32-5/h8-11,16-20H,6-7,12-15H2,1-5H3/b23-16+,24-17+.
What are the key properties of (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 464.60 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 19616429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).