(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

C24H26O6 — CID 127035000

IUPAC(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C24H26O6/c1-27-20-12-15(8-9-19(20)25)10-17-6-5-7-18(23(17)26)11-16-13-21(28-2)24(30-4)22(14-16)29-3/h8-14,25H,5-7H2,1-4H3/b17-10+,18-11+
InChIKeySIUFZJCNNVAMEO-ODPUSEOTSA-N
MW410.47 g/mol
LogP4.65
Rot. Bonds6

About (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 127035000) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID127035000
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C24H26O6/c1-27-20-12-15(8-9-19(20)25)10-17-6-5-7-18(23(17)26)11-16-13-21(28-2)24(30-4)22(14-16)29-3/h8-14,25H,5-7H2,1-4H3/b17-10+,18-11+
InChIKeySIUFZJCNNVAMEO-ODPUSEOTSA-N
XLogP4.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one (CID 127035000) is (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is COc1cc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)ccc1O.
What is the InChIKey of (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is SIUFZJCNNVAMEO-ODPUSEOTSA-N. The full InChI is InChI=1S/C24H26O6/c1-27-20-12-15(8-9-19(20)25)10-17-6-5-7-18(23(17)26)11-16-13-21(28-2)24(30-4)22(14-16)29-3/h8-14,25H,5-7H2,1-4H3/b17-10+,18-11+.
What are the key properties of (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 410.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 127035000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).