(2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one

C37H31FN2O2 — CID 137406299

IUPAC(2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC12CCOCC2
InChIInChI=1S/C37H31FN2O2/c38-32-17-16-27(22-28-24-36(35(28)41)18-20-42-21-19-36)33(23-32)34-25-40(26-39-34)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,22-23,25-26H,18-21,24H2/b28-22+
InChIKeyMWRVUYJZICRIKA-XAYXJRQQSA-N
MW554.67 g/mol
LogP7.68
Rot. Bonds6

About (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one

(2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one (PubChem CID 137406299) has the molecular formula C37H31FN2O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one
PubChem CID137406299
Molecular FormulaC37H31FN2O2
Molecular Weight554.67 g/mol
Exact Mass554.24
IUPAC Name(2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one
SMILESO=C1/C(=C/c2ccc(F)cc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC12CCOCC2
InChIInChI=1S/C37H31FN2O2/c38-32-17-16-27(22-28-24-36(35(28)41)18-20-42-21-19-36)33(23-32)34-25-40(26-39-34)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,22-23,25-26H,18-21,24H2/b28-22+
InChIKeyMWRVUYJZICRIKA-XAYXJRQQSA-N
XLogP7.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-(oxan-4-yl)methanone
CID 58481776
2-[4-(2,2-dimethylbutyl)-1-trityl-1H-imidazol-2-yl]-1-[4-(5-fluoropyridin-2-yl)phenyl]ethanone
CID 68668126
3-Fluoro-2-(1-trityl-1H-imidazol-4-yl)benzaldehyde
CID 89052954
2-Fluoro-6-(1-trityl-1H-imidazol-4-yl)benzaldehyde
CID 89989063
4-Fluoro-2-(1-tritylimidazol-4-yl)benzaldehyde
CID 89989088
(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
CID 118917088
(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
CID 118917120
3,6-Difluoro-2-(1-tritylimidazol-4-yl)benzaldehyde
CID 118917124
(E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
CID 118917132
(E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one
CID 118917135
(E)-1-(4,4-difluorocyclohexyl)-3-[3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
CID 118917139
(E)-1-cyclohexyl-3-[2-fluoro-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one
CID 118917142

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
The IUPAC name of (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one (CID 137406299) is (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one.
What is the SMILES notation for (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
The canonical SMILES for (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one is O=C1/C(=C/c2ccc(F)cc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC12CCOCC2.
What is the InChIKey of (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
The InChIKey is MWRVUYJZICRIKA-XAYXJRQQSA-N. The full InChI is InChI=1S/C37H31FN2O2/c38-32-17-16-27(22-28-24-36(35(28)41)18-20-42-21-19-36)33(23-32)34-25-40(26-39-34)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,22-23,25-26H,18-21,24H2/b28-22+.
What are the key properties of (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
(2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one has a molecular weight of 554.67 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one is sourced from PubChem (CID 137406299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).