5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H21FO5 — CID 168598176

IUPAC5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCOc1cc(F)cc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C18H21FO5/c1-4-5-6-7-22-14-9-12(8-13(19)11-14)10-15-16(20)23-18(2,3)24-17(15)21/h8-11H,4-7H2,1-3H3
InChIKeyDHBOHIWERVZHNI-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.61
Rot. Bonds6

About 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598176) has the molecular formula C18H21FO5 and a molecular weight of 336.36 g/mol. Its IUPAC name is 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598176
Molecular FormulaC18H21FO5
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCOc1cc(F)cc(C=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C18H21FO5/c1-4-5-6-7-22-14-9-12(8-13(19)11-14)10-15-16(20)23-18(2,3)24-17(15)21/h8-11H,4-7H2,1-3H3
InChIKeyDHBOHIWERVZHNI-UHFFFAOYSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.61
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': 'Aliphatic_long_chain', '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-[(4-butoxy-3,5-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598088
5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599008
5-[[4-[(3,5-difluorophenoxy)methyl]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597979
5-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371
5-[(4-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598190
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
3-fluoro-5-pentoxybenzenethiol
CID 91655201
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
N-[(3-fluoro-5-hexoxyphenyl)methylideneamino]aniline
CID 169382049

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598176) is 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCCOc1cc(F)cc(C=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DHBOHIWERVZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO5/c1-4-5-6-7-22-14-9-12(8-13(19)11-14)10-15-16(20)23-18(2,3)24-17(15)21/h8-11H,4-7H2,1-3H3.
What are the key properties of 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 336.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-5-pentoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).