(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one

C19H12Br2F2O — CID 46505736

IUPAC(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(F)c(Br)c2)CC/C1=C\c1ccc(F)c(Br)c1
InChIInChI=1S/C19H12Br2F2O/c20-15-9-11(1-5-17(15)22)7-13-3-4-14(19(13)24)8-12-2-6-18(23)16(21)10-12/h1-2,5-10H,3-4H2/b13-7+,14-8+
InChIKeyHYQIVGPYVDFQJL-FNCQTZNRSA-N
MW454.11 g/mol
LogP6.32
Rot. Bonds2

About (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one (PubChem CID 46505736) has the molecular formula C19H12Br2F2O and a molecular weight of 454.11 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
PubChem CID46505736
Molecular FormulaC19H12Br2F2O
Molecular Weight454.11 g/mol
Exact Mass451.92
IUPAC Name(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2ccc(F)c(Br)c2)CC/C1=C\c1ccc(F)c(Br)c1
InChIInChI=1S/C19H12Br2F2O/c20-15-9-11(1-5-17(15)22)7-13-3-4-14(19(13)24)8-12-2-6-18(23)16(21)10-12/h1-2,5-10H,3-4H2/b13-7+,14-8+
InChIKeyHYQIVGPYVDFQJL-FNCQTZNRSA-N
XLogP6.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.11
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one (CID 46505736) is (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one is O=C1/C(=C/c2ccc(F)c(Br)c2)CC/C1=C\c1ccc(F)c(Br)c1.
What is the InChIKey of (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one?
The InChIKey is HYQIVGPYVDFQJL-FNCQTZNRSA-N. The full InChI is InChI=1S/C19H12Br2F2O/c20-15-9-11(1-5-17(15)22)7-13-3-4-14(19(13)24)8-12-2-6-18(23)16(21)10-12/h1-2,5-10H,3-4H2/b13-7+,14-8+.
What are the key properties of (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one has a molecular weight of 454.11 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 46505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).