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

C21H19FO3 — CID 154186564

IUPAC(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccccc3F)C2=O)cc(OC)c1
InChIInChI=1S/C21H19FO3/c1-24-18-10-14(11-19(13-18)25-2)9-16-7-8-17(21(16)23)12-15-5-3-4-6-20(15)22/h3-6,9-13H,7-8H2,1-2H3/b16-9?,17-12+
InChIKeySGJYWJFLHSRXRJ-KJTLWPSMSA-N
MW338.38 g/mol
LogP4.67
Rot. Bonds4

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

(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one (PubChem CID 154186564) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one
PubChem CID154186564
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccccc3F)C2=O)cc(OC)c1
InChIInChI=1S/C21H19FO3/c1-24-18-10-14(11-19(13-18)25-2)9-16-7-8-17(21(16)23)12-15-5-3-4-6-20(15)22/h3-6,9-13H,7-8H2,1-2H3/b16-9?,17-12+
InChIKeySGJYWJFLHSRXRJ-KJTLWPSMSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 71508610
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154112357
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
CID 154183912
(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154177036
2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one
CID 78091549
2,5-bis[(2,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 1069394
2-[(3-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064982
10-[(3,5-dimethoxyphenyl)methylidene]anthracen-9-one
CID 11002381
(2Z)-2-[(2-fluorophenyl)methylidene]-4,6-dimethoxy-1H-indol-3-one
CID 16655081
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
CID 46886189

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one (CID 154186564) is (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one is COc1cc(C=C2CC/C(=C\c3ccccc3F)C2=O)cc(OC)c1.
What is the InChIKey of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one?
The InChIKey is SGJYWJFLHSRXRJ-KJTLWPSMSA-N. The full InChI is InChI=1S/C21H19FO3/c1-24-18-10-14(11-19(13-18)25-2)9-16-7-8-17(21(16)23)12-15-5-3-4-6-20(15)22/h3-6,9-13H,7-8H2,1-2H3/b16-9?,17-12+.
What are the key properties of (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one?
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one has a molecular weight of 338.38 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 154186564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).