2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione

C27H25FO5 — CID 5061999

IUPAC2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)C1(C)OC(=O)C(=Cc2c(OCc3ccccc3F)ccc3ccccc23)C(=O)O1
InChIInChI=1S/C27H25FO5/c1-26(2,3)27(4)32-24(29)21(25(30)33-27)15-20-19-11-7-5-9-17(19)13-14-23(20)31-16-18-10-6-8-12-22(18)28/h5-15H,16H2,1-4H3/b21-15-
InChIKeyKIJVRQKHNBLNQZ-QNGOZBTKSA-N
MW448.49 g/mol
LogP5.80
Rot. Bonds4

About 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione

2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 5061999) has the molecular formula C27H25FO5 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID5061999
Molecular FormulaC27H25FO5
Molecular Weight448.49 g/mol
Exact Mass448.17
IUPAC Name2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCC(C)(C)C1(C)OC(=O)C(=Cc2c(OCc3ccccc3F)ccc3ccccc23)C(=O)O1
InChIInChI=1S/C27H25FO5/c1-26(2,3)27(4)32-24(29)21(25(30)33-27)15-20-19-11-7-5-9-17(19)13-14-23(20)31-16-18-10-6-8-12-22(18)28/h5-15H,16H2,1-4H3/b21-15-
InChIKeyKIJVRQKHNBLNQZ-QNGOZBTKSA-N
XLogP5.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599752
5-[[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5098609
N-(3,4-dimethylphenyl)-1-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methanimine
CID 126218669
methyl 5-[[4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4004997
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124530706
(4Z)-3-(4-chlorophenyl)-4-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,2-oxazol-5-one
CID 6278747
2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621177
2-[[1-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 21378017
(5Z)-1-(2-fluorophenyl)-5-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1337491
4-ethyl-7-[(2-fluorophenyl)methoxy]-8-methylchromen-2-one
CID 881970
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine;hydrochloride
CID 17289991
5-[(S)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-(1H-indol-3-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126126962

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 5061999) is 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione is CC(C)(C)C1(C)OC(=O)C(=Cc2c(OCc3ccccc3F)ccc3ccccc23)C(=O)O1.
What is the InChIKey of 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is KIJVRQKHNBLNQZ-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H25FO5/c1-26(2,3)27(4)32-24(29)21(25(30)33-27)15-20-19-11-7-5-9-17(19)13-14-23(20)31-16-18-10-6-8-12-22(18)28/h5-15H,16H2,1-4H3/b21-15-.
What are the key properties of 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 448.49 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 5061999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).