(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one

C19H14Cl2O — CID 694487

IUPAC(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2O/c20-17-7-1-13(2-8-17)11-15-5-6-16(19(15)22)12-14-3-9-18(21)10-4-14/h1-4,7-12H,5-6H2/b15-11+,16-12?
InChIKeyHOAWLEKLGGIUDF-XTZWMPCRSA-N
MW329.23 g/mol
LogP5.82
Rot. Bonds2

About (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one

(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one (PubChem CID 694487) has the molecular formula C19H14Cl2O and a molecular weight of 329.23 g/mol. Its IUPAC name is (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
PubChem CID694487
Molecular FormulaC19H14Cl2O
Molecular Weight329.23 g/mol
Exact Mass328.04
IUPAC Name(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2O/c20-17-7-1-13(2-8-17)11-15-5-6-16(19(15)22)12-14-3-9-18(21)10-4-14/h1-4,7-12H,5-6H2/b15-11+,16-12?
InChIKeyHOAWLEKLGGIUDF-XTZWMPCRSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.23
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one
CID 124635641
(2Z,5Z)-2,5-bis[(4-aminophenyl)methylidene]cyclopentan-1-one
CID 142412170
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
(2E,3R,6E)-2,6-bis[(4-chlorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98563066
(2Z,5E)-2,5-bis[(4-phenylphenyl)methylidene]cyclopentan-1-one
CID 2313575
2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 164714423
(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
CID 46505736
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422904
(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one
CID 134814010

Frequently Asked Questions

What is the IUPAC name of (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one (CID 694487) is (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one is O=C1C(=Cc2ccc(Cl)cc2)CC/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one?
The InChIKey is HOAWLEKLGGIUDF-XTZWMPCRSA-N. The full InChI is InChI=1S/C19H14Cl2O/c20-17-7-1-13(2-8-17)11-15-5-6-16(19(15)22)12-14-3-9-18(21)10-4-14/h1-4,7-12H,5-6H2/b15-11+,16-12?.
What are the key properties of (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one?
(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one has a molecular weight of 329.23 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 694487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).