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

C21H20O3 — CID 154112357

IUPAC(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccccc3)C2=O)cc(OC)c1
InChIInChI=1S/C21H20O3/c1-23-19-12-16(13-20(14-19)24-2)11-18-9-8-17(21(18)22)10-15-6-4-3-5-7-15/h3-7,10-14H,8-9H2,1-2H3/b17-10+,18-11?
InChIKeyLYBVLLPOUZGUBV-DBHUVCNSSA-N
MW320.39 g/mol
LogP4.53
Rot. Bonds4

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

(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 154112357) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID154112357
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(C=C2CC/C(=C\c3ccccc3)C2=O)cc(OC)c1
InChIInChI=1S/C21H20O3/c1-23-19-12-16(13-20(14-19)24-2)11-18-9-8-17(21(18)22)10-15-6-4-3-5-7-15/h3-7,10-14H,8-9H2,1-2H3/b17-10+,18-11?
InChIKeyLYBVLLPOUZGUBV-DBHUVCNSSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.53
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

(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-fluorophenyl)methylidene]cyclopentan-1-one
CID 154186564
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(4-methylsulfonylphenyl)methylidene]cyclopentan-1-one
CID 154183912
(2E,6E)-2-[(3,5-dimethoxyphenyl)methylidene]-6-[(2-fluorophenyl)methylidene]cyclohexan-1-one
CID 71508610
2-[(3,5-dimethoxyphenyl)methylidene]-6-[(4-methylsulfonylphenyl)methylidene]cyclohexan-1-one
CID 78091549
(2E)-2-[cyclohexyl(phenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154177036
2-[(3-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064982
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (CID 154112357) is (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(C=C2CC/C(=C\c3ccccc3)C2=O)cc(OC)c1.
What is the InChIKey of (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is LYBVLLPOUZGUBV-DBHUVCNSSA-N. The full InChI is InChI=1S/C21H20O3/c1-23-19-12-16(13-20(14-19)24-2)11-18-9-8-17(21(18)22)10-15-6-4-3-5-7-15/h3-7,10-14H,8-9H2,1-2H3/b17-10+,18-11?.
What are the key properties of (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 320.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 154112357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).