2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one

C23H24O5 — CID 1069394

IUPAC2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(OC)c(C=C2CCC(=Cc3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C23H24O5/c1-25-19-7-9-21(27-3)17(13-19)11-15-5-6-16(23(15)24)12-18-14-20(26-2)8-10-22(18)28-4/h7-14H,5-6H2,1-4H3
InChIKeyOVJWUCZXOCTFEK-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.55
Rot. Bonds6

About 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one

2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 1069394) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID1069394
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(OC)c(C=C2CCC(=Cc3cc(OC)ccc3OC)C2=O)c1
InChIInChI=1S/C23H24O5/c1-25-19-7-9-21(27-3)17(13-19)11-15-5-6-16(23(15)24)12-18-14-20(26-2)8-10-22(18)28-4/h7-14H,5-6H2,1-4H3
InChIKeyOVJWUCZXOCTFEK-UHFFFAOYSA-N
XLogP4.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.55
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'}

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Related Compounds

(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246677
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
CID 46886189
(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155817371
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]oxane-2,6-dione
CID 82159960
5-[(2,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2848836
5-[(2,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2833221
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154804392
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447285
3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
CID 139088081
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (CID 1069394) is 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is COc1ccc(OC)c(C=C2CCC(=Cc3cc(OC)ccc3OC)C2=O)c1.
What is the InChIKey of 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is OVJWUCZXOCTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-25-19-7-9-21(27-3)17(13-19)11-15-5-6-16(23(15)24)12-18-14-20(26-2)8-10-22(18)28-4/h7-14H,5-6H2,1-4H3.
What are the key properties of 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 380.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 1069394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).