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

C26H30O7 — CID 5322717

IUPAC(2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C26H30O7/c1-28-20-12-10-18(23(30-3)25(20)32-5)14-16-8-7-9-17(22(16)27)15-19-11-13-21(29-2)26(33-6)24(19)31-4/h10-15H,7-9H2,1-6H3/b16-14+,17-15+
InChIKeyUXPJQPODQDLGGD-YXLFCKQPSA-N
MW454.52 g/mol
LogP4.96
Rot. Bonds8

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

(2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 5322717) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID5322717
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name(2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIInChI=1S/C26H30O7/c1-28-20-12-10-18(23(30-3)25(20)32-5)14-16-8-7-9-17(22(16)27)15-19-11-13-21(29-2)26(33-6)24(19)31-4/h10-15H,7-9H2,1-6H3/b16-14+,17-15+
InChIKeyUXPJQPODQDLGGD-YXLFCKQPSA-N
XLogP4.96
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one (CID 5322717) is (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one is COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC.
What is the InChIKey of (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is UXPJQPODQDLGGD-YXLFCKQPSA-N. The full InChI is InChI=1S/C26H30O7/c1-28-20-12-10-18(23(30-3)25(20)32-5)14-16-8-7-9-17(22(16)27)15-19-11-13-21(29-2)26(33-6)24(19)31-4/h10-15H,7-9H2,1-6H3/b16-14+,17-15+.
What are the key properties of (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 454.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(2,3,4-trimethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5322717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).