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

C21H19BrO3 — CID 118366091

IUPAC(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1
InChIInChI=1S/C21H19BrO3/c1-24-19-11-15(12-20(13-19)25-2)9-17-7-6-16(21(17)23)8-14-4-3-5-18(22)10-14/h3-5,8-13H,6-7H2,1-2H3/b16-8+,17-9+
InChIKeyGJPHDGIXINBMQB-GONBZBRSSA-N
MW399.28 g/mol
LogP5.30
Rot. Bonds4

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

(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 118366091) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID118366091
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Name(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1
InChIInChI=1S/C21H19BrO3/c1-24-19-11-15(12-20(13-19)25-2)9-17-7-6-16(21(17)23)8-14-4-3-5-18(22)10-14/h3-5,8-13H,6-7H2,1-2H3/b16-8+,17-9+
InChIKeyGJPHDGIXINBMQB-GONBZBRSSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.30
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)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154112357
(5E)-2-[(3,5-dimethoxyphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]cyclopentan-1-one
CID 154190116
2-[(3-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064982
(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
(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
CID 92857916
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
(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
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
5-methoxy-2-[(3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 68642958
(2E,5E)-2,5-bis[(2,4,6-trimethoxyphenyl)methylidene]cyclopentan-1-one
CID 46886189

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one (CID 118366091) is (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(/C=C2\CC/C(=C\c3cccc(Br)c3)C2=O)cc(OC)c1.
What is the InChIKey of (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is GJPHDGIXINBMQB-GONBZBRSSA-N. The full InChI is InChI=1S/C21H19BrO3/c1-24-19-11-15(12-20(13-19)25-2)9-17-7-6-16(21(17)23)8-14-4-3-5-18(22)10-14/h3-5,8-13H,6-7H2,1-2H3/b16-8+,17-9+.
What are the key properties of (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 399.28 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 118366091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).