(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one

C26H26O5 — CID 20842383

IUPAC(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C/C=C2/CCC/C(=C\C=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C26H26O5/c1-30-24-16-18(12-14-22(24)27)6-3-8-20-10-5-11-21(26(20)29)9-4-7-19-13-15-23(28)25(17-19)31-2/h3-4,6-9,12-17,27-28H,5,10-11H2,1-2H3/b6-3+,7-4+,20-8-,21-9+
InChIKeyQTCFGIPIXZIJHC-VJURVTHGSA-N
MW418.49 g/mol
LogP5.45
Rot. Bonds6

About (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one

(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one (PubChem CID 20842383) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one
PubChem CID20842383
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C/C=C2/CCC/C(=C\C=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C26H26O5/c1-30-24-16-18(12-14-22(24)27)6-3-8-20-10-5-11-21(26(20)29)9-4-7-19-13-15-23(28)25(17-19)31-2/h3-4,6-9,12-17,27-28H,5,10-11H2,1-2H3/b6-3+,7-4+,20-8-,21-9+
InChIKeyQTCFGIPIXZIJHC-VJURVTHGSA-N
XLogP5.45
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.45
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'}

Analyze (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one with MolForge

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Related Compounds

2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(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
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
(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,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one?
The IUPAC name of (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one (CID 20842383) is (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one is COc1cc(/C=C/C=C2/CCC/C(=C\C=C\c3ccc(O)c(OC)c3)C2=O)ccc1O.
What is the InChIKey of (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one?
The InChIKey is QTCFGIPIXZIJHC-VJURVTHGSA-N. The full InChI is InChI=1S/C26H26O5/c1-30-24-16-18(12-14-22(24)27)6-3-8-20-10-5-11-21(26(20)29)9-4-7-19-13-15-23(28)25(17-19)31-2/h3-4,6-9,12-17,27-28H,5,10-11H2,1-2H3/b6-3+,7-4+,20-8-,21-9+.
What are the key properties of (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one?
(2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one has a molecular weight of 418.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]cyclohexan-1-one is sourced from PubChem (CID 20842383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).