(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one

C25H28O7 — CID 46886189

IUPAC(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(OC)c(/C=C2\CC/C(=C\c3c(OC)cc(OC)cc3OC)C2=O)c(OC)c1
InChIInChI=1S/C25H28O7/c1-27-17-11-21(29-3)19(22(12-17)30-4)9-15-7-8-16(25(15)26)10-20-23(31-5)13-18(28-2)14-24(20)32-6/h9-14H,7-8H2,1-6H3/b15-9+,16-10+
InChIKeyMUTUGFSRVAGHJL-KAVGSWPWSA-N
MW440.49 g/mol
LogP4.57
Rot. Bonds8

About (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 46886189) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID46886189
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(OC)c(/C=C2\CC/C(=C\c3c(OC)cc(OC)cc3OC)C2=O)c(OC)c1
InChIInChI=1S/C25H28O7/c1-27-17-11-21(29-3)19(22(12-17)30-4)9-15-7-8-16(25(15)26)10-20-23(31-5)13-18(28-2)14-24(20)32-6/h9-14H,7-8H2,1-6H3/b15-9+,16-10+
InChIKeyMUTUGFSRVAGHJL-KAVGSWPWSA-N
XLogP4.57
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.57
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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Related Compounds

(6E)-6-[(2,4,6-trimethoxyphenyl)methylidene]cyclohex-2-en-1-one
CID 162643817
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
CID 154183912
CID 101022784
CID 101022784
6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 121016424
(NE)-N-[(2,4,6-trimethoxyphenyl)methylidene]sulfamoyl fluoride
CID 163366457
lithium 2-methanidyl-4,6-dimethoxybenzaldehyde
CID 10103889
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
(4E)-3-methyl-4-[(2,4,6-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 177461741
(3E,5E)-3,5-bis[(2,6-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 121461112
1,3,5-trimethoxy-2-[(E)-prop-1-enyl]benzene
CID 643381

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one (CID 46886189) is (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(OC)c(/C=C2\CC/C(=C\c3c(OC)cc(OC)cc3OC)C2=O)c(OC)c1.
What is the InChIKey of (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is MUTUGFSRVAGHJL-KAVGSWPWSA-N. The full InChI is InChI=1S/C25H28O7/c1-27-17-11-21(29-3)19(22(12-17)30-4)9-15-7-8-16(25(15)26)10-20-23(31-5)13-18(28-2)14-24(20)32-6/h9-14H,7-8H2,1-6H3/b15-9+,16-10+.
What are the key properties of (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 440.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 46886189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).