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

C19H14Br2O3 — CID 141291740

IUPAC2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
SMILESO=C1C(=Cc2ccc(O)c(Br)c2)CCC1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C19H14Br2O3/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/h1-2,5-10,22-23H,3-4H2
InChIKeyRLIAEUPCYYOVLS-UHFFFAOYSA-N
MW450.13 g/mol
LogP5.45
Rot. Bonds2

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

2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 141291740) has the molecular formula C19H14Br2O3 and a molecular weight of 450.13 g/mol. Its IUPAC name is 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
PubChem CID141291740
Molecular FormulaC19H14Br2O3
Molecular Weight450.13 g/mol
Exact Mass447.93
IUPAC Name2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
SMILESO=C1C(=Cc2ccc(O)c(Br)c2)CCC1=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C19H14Br2O3/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/h1-2,5-10,22-23H,3-4H2
InChIKeyRLIAEUPCYYOVLS-UHFFFAOYSA-N
XLogP5.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.13
LogP ≤ 55.45
H-Bond Donors ≤ 52
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,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
CID 46505736
1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 138115119
(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948
5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid
CID 170184439
(2E,5E)-2,5-bis[(3,4,5-trihydroxyphenyl)methylidene]cyclopentan-1-one
CID 6479356
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
CID 6474889
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(2Z,5Z)-2,5-bis[(4-aminophenyl)methylidene]cyclopentan-1-one
CID 142412170

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one (CID 141291740) is 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one is O=C1C(=Cc2ccc(O)c(Br)c2)CCC1=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is RLIAEUPCYYOVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2O3/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/h1-2,5-10,22-23H,3-4H2.
What are the key properties of 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one?
2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 450.13 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 141291740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).