5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione

C16H13ClO3 — CID 52939812

IUPAC5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc(Cl)cc(-c3ccco3)c2)C1
InChIInChI=1S/C16H13ClO3/c17-13-5-10(11-7-14(18)9-15(19)8-11)4-12(6-13)16-2-1-3-20-16/h1-6,11H,7-9H2
InChIKeyFIJBDOOWRBPSOP-UHFFFAOYSA-N
MW288.73 g/mol
LogP4.01
Rot. Bonds2

About 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione

5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione (PubChem CID 52939812) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione
PubChem CID52939812
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cc(Cl)cc(-c3ccco3)c2)C1
InChIInChI=1S/C16H13ClO3/c17-13-5-10(11-7-14(18)9-15(19)8-11)4-12(6-13)16-2-1-3-20-16/h1-6,11H,7-9H2
InChIKeyFIJBDOOWRBPSOP-UHFFFAOYSA-N
XLogP4.01
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione (CID 52939812) is 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(c2cc(Cl)cc(-c3ccco3)c2)C1.
What is the InChIKey of 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione?
The InChIKey is FIJBDOOWRBPSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c17-13-5-10(11-7-14(18)9-15(19)8-11)4-12(6-13)16-2-1-3-20-16/h1-6,11H,7-9H2.
What are the key properties of 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione?
5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione has a molecular weight of 288.73 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(furan-2-yl)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 52939812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).