(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one

C22H22O4 — CID 154190116

IUPAC(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccccc3OC)C2=O)cc(OC)c1
InChIInChI=1S/C22H22O4/c1-24-19-11-15(12-20(14-19)25-2)10-17-8-9-18(22(17)23)13-16-6-4-5-7-21(16)26-3/h4-7,10-14H,8-9H2,1-3H3/b17-10?,18-13+
InChIKeyHHWFLPLJHFXXBZ-BLKVHLKTSA-N
MW350.41 g/mol
LogP4.54
Rot. Bonds5

About (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one

(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 154190116) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID154190116
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccccc3OC)C2=O)cc(OC)c1
InChIInChI=1S/C22H22O4/c1-24-19-11-15(12-20(14-19)25-2)10-17-8-9-18(22(17)23)13-16-6-4-5-7-21(16)26-3/h4-7,10-14H,8-9H2,1-3H3/b17-10?,18-13+
InChIKeyHHWFLPLJHFXXBZ-BLKVHLKTSA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one
CID 154186564
(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154112357
(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 71508610
2-[(2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 2933904
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
CID 154183912
(3E,5E)-3,5-bis[(2-methoxyphenyl)methylidene]oxan-4-one
CID 121461091
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
CID 46886189
3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one
CID 141445448
(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154177036

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one (CID 154190116) is (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(C=C2CC/C(=C\c3ccccc3OC)C2=O)cc(OC)c1.
What is the InChIKey of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is HHWFLPLJHFXXBZ-BLKVHLKTSA-N. The full InChI is InChI=1S/C22H22O4/c1-24-19-11-15(12-20(14-19)25-2)10-17-8-9-18(22(17)23)13-16-6-4-5-7-21(16)26-3/h4-7,10-14H,8-9H2,1-3H3/b17-10?,18-13+.
What are the key properties of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one?
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 350.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 154190116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).