(5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one

C20H15F3N2O2 — CID 11603168

IUPAC(5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one
SMILESCn1ccnc1/C=C1/C(=O)C=CC1(O)CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O2/c1-25-12-11-24-18(25)13-16-17(26)8-10-19(16,27)9-2-3-14-4-6-15(7-5-14)20(21,22)23/h4-8,10-13,27H,9H2,1H3/b16-13-
InChIKeyVDAPHBNLXRPZOZ-SSZFMOIBSA-N
MW372.35 g/mol
LogP3.13
Rot. Bonds2

About (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one

(5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one (PubChem CID 11603168) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one
PubChem CID11603168
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name(5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one
SMILESCn1ccnc1/C=C1/C(=O)C=CC1(O)CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O2/c1-25-12-11-24-18(25)13-16-17(26)8-10-19(16,27)9-2-3-14-4-6-15(7-5-14)20(21,22)23/h4-8,10-13,27H,9H2,1H3/b16-13-
InChIKeyVDAPHBNLXRPZOZ-SSZFMOIBSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one?
The IUPAC name of (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one (CID 11603168) is (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one?
The canonical SMILES for (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one is Cn1ccnc1/C=C1/C(=O)C=CC1(O)CC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one?
The InChIKey is VDAPHBNLXRPZOZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c1-25-12-11-24-18(25)13-16-17(26)8-10-19(16,27)9-2-3-14-4-6-15(7-5-14)20(21,22)23/h4-8,10-13,27H,9H2,1H3/b16-13-.
What are the key properties of (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one?
(5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one has a molecular weight of 372.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-hydroxy-5-[(1-methylimidazol-2-yl)methylidene]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]cyclopent-2-en-1-one is sourced from PubChem (CID 11603168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).