2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one

C23H15F4NO2 — CID 54501913

IUPAC2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one
SMILESC/N=C1\OC(=Cc2c(F)ccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F4NO2/c1-28-22-20(14-6-4-7-15(11-14)23(25,26)27)21(29)19(30-22)12-17-16-8-3-2-5-13(16)9-10-18(17)24/h2-12,20H,1H3/b19-12?,28-22-
InChIKeyYDAGMZQRWLOWTG-IOKMEBGSSA-N
MW413.37 g/mol
LogP5.75
Rot. Bonds2

About 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one

2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one (PubChem CID 54501913) has the molecular formula C23H15F4NO2 and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one.

Molecular Properties

Compound Name2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one
PubChem CID54501913
Molecular FormulaC23H15F4NO2
Molecular Weight413.37 g/mol
Exact Mass413.10
IUPAC Name2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one
SMILESC/N=C1\OC(=Cc2c(F)ccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F4NO2/c1-28-22-20(14-6-4-7-15(11-14)23(25,26)27)21(29)19(30-22)12-17-16-8-3-2-5-13(16)9-10-18(17)24/h2-12,20H,1H3/b19-12?,28-22-
InChIKeyYDAGMZQRWLOWTG-IOKMEBGSSA-N
XLogP5.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(2-fluoronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 70441029
(5Z)-3-(3-fluoro-4-phenylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-2,4-dione
CID 11611610
5-ethyl-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 57194570
2-[3-(trifluoromethyl)phenyl]naphthalene-1-carbaldehyde
CID 175968223
5-(2-chloroethenyl)-3-methylimino-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 56977519
methyl 2-[[4-naphthalen-1-yl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]butanoate
CID 57088484
(5Z)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-3-(2-fluoro-4-phenylphenyl)oxolane-2,4-dione
CID 11634001
2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 2844714
(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 1069916
2-(trifluoromethyl)benzo[c]phenanthrene
CID 44623566
2-ethyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416408
2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 5295204

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one?
The IUPAC name of 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one (CID 54501913) is 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one.
What is the SMILES notation for 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one?
The canonical SMILES for 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one is C/N=C1\OC(=Cc2c(F)ccc3ccccc23)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one?
The InChIKey is YDAGMZQRWLOWTG-IOKMEBGSSA-N. The full InChI is InChI=1S/C23H15F4NO2/c1-28-22-20(14-6-4-7-15(11-14)23(25,26)27)21(29)19(30-22)12-17-16-8-3-2-5-13(16)9-10-18(17)24/h2-12,20H,1H3/b19-12?,28-22-.
What are the key properties of 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one?
2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one has a molecular weight of 413.37 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoronaphthalen-1-yl)methylidene]-5-methylimino-4-[3-(trifluoromethyl)phenyl]oxolan-3-one is sourced from PubChem (CID 54501913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).