5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione

C16H14O3 — CID 70907522

IUPAC5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(-c3ccoc3)cc2)C1
InChIInChI=1S/C16H14O3/c17-15-7-14(8-16(18)9-15)12-3-1-11(2-4-12)13-5-6-19-10-13/h1-6,10,14H,7-9H2
InChIKeyFBLOYFAFNDNZSH-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.35
Rot. Bonds2

About 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione

5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione (PubChem CID 70907522) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione
PubChem CID70907522
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(-c3ccoc3)cc2)C1
InChIInChI=1S/C16H14O3/c17-15-7-14(8-16(18)9-15)12-3-1-11(2-4-12)13-5-6-19-10-13/h1-6,10,14H,7-9H2
InChIKeyFBLOYFAFNDNZSH-UHFFFAOYSA-N
XLogP3.35
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenyl-3-(2-furyl)prop-2-enal
CID 6435876
2,5-Diphenylfuran
CID 70387
Acrylophenone, 3-(2-furyl)-
CID 5354164
Benzoic acid, 4-(5-formyl-2-furanyl)-, ethyl ester
CID 608139
5-(4-Fluoro-phenyl)-furan-2-carbaldehyde
CID 766117
2-Furan-2-ylmethylene-indan-1,3-dione
CID 614207
Elsholtziaketone
CID 521240
3-(Furan-2-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 270482
(4aS,8aS)-3-ethyl-2-(furan-3-ylmethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 16129400
2-[(2E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 23425134
4-(Fur-2-yl)benzoic acid
CID 5138791
Mls002703530
CID 264849

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione (CID 70907522) is 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(-c3ccoc3)cc2)C1.
What is the InChIKey of 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione?
The InChIKey is FBLOYFAFNDNZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c17-15-7-14(8-16(18)9-15)12-3-1-11(2-4-12)13-5-6-19-10-13/h1-6,10,14H,7-9H2.
What are the key properties of 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione?
5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione has a molecular weight of 254.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-3-yl)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 70907522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).