6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione

C24H30FNO3 — CID 58762571

IUPAC6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
SMILES[C-]#[N+]C(CC)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C24H30FNO3/c1-4-23(5-2,26-3)20-11-10-17(14-21(20)25)12-13-24(18-8-6-7-9-18)16-19(27)15-22(28)29-24/h10-11,14,18H,4-9,12-13,15-16H2,1-2H3
InChIKeyMARUWOCZUMACSM-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.53
Rot. Bonds7

About 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 58762571) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
PubChem CID58762571
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione
SMILES[C-]#[N+]C(CC)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C24H30FNO3/c1-4-23(5-2,26-3)20-11-10-17(14-21(20)25)12-13-24(18-8-6-7-9-18)16-19(27)15-22(28)29-24/h10-11,14,18H,4-9,12-13,15-16H2,1-2H3
InChIKeyMARUWOCZUMACSM-UHFFFAOYSA-N
XLogP5.53
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione (CID 58762571) is 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione is [C-]#[N+]C(CC)(CC)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione?
The InChIKey is MARUWOCZUMACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-4-23(5-2,26-3)20-11-10-17(14-21(20)25)12-13-24(18-8-6-7-9-18)16-19(27)15-22(28)29-24/h10-11,14,18H,4-9,12-13,15-16H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 399.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-[3-fluoro-4-(3-isocyanopentan-3-yl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 58762571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).