(5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one

C25H18ClF3N2O3 — CID 45028021

IUPAC(5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC
InChIInChI=1S/C25H18ClF3N2O3/c1-33-21-11-8-15(13-22(21)34-2)12-19-24(32)31(23(30-19)16-6-4-3-5-7-16)20-14-17(25(27,28)29)9-10-18(20)26/h3-14H,1-2H3/b19-12-
InChIKeyKGRIUPJPWNBBPQ-UNOMPAQXSA-N
MW486.88 g/mol
LogP6.21
Rot. Bonds5

About (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one

(5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 45028021) has the molecular formula C25H18ClF3N2O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one
PubChem CID45028021
Molecular FormulaC25H18ClF3N2O3
Molecular Weight486.88 g/mol
Exact Mass486.10
IUPAC Name(5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC
InChIInChI=1S/C25H18ClF3N2O3/c1-33-21-11-8-15(13-22(21)34-2)12-19-24(32)31(23(30-19)16-6-4-3-5-7-16)20-14-17(25(27,28)29)9-10-18(20)26/h3-14H,1-2H3/b19-12-
InChIKeyKGRIUPJPWNBBPQ-UNOMPAQXSA-N
XLogP6.21
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one (CID 45028021) is (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one is COc1ccc(/C=C2\N=C(c3ccccc3)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is KGRIUPJPWNBBPQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3/c1-33-21-11-8-15(13-22(21)34-2)12-19-24(32)31(23(30-19)16-6-4-3-5-7-16)20-14-17(25(27,28)29)9-10-18(20)26/h3-14H,1-2H3/b19-12-.
What are the key properties of (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one?
(5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 486.88 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 45028021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).