1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione

C14H10ClFO3 — CID 43321403

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
SMILESCc1occc1C(=O)CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFO3/c1-8-10(4-5-19-8)14(18)7-13(17)9-2-3-12(16)11(15)6-9/h2-6H,7H2,1H3
InChIKeyKNMTXPFJEWRTKA-UHFFFAOYSA-N
MW280.68 g/mol
LogP3.84
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione

1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione (PubChem CID 43321403) has the molecular formula C14H10ClFO3 and a molecular weight of 280.68 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
PubChem CID43321403
Molecular FormulaC14H10ClFO3
Molecular Weight280.68 g/mol
Exact Mass280.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
SMILESCc1occc1C(=O)CC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFO3/c1-8-10(4-5-19-8)14(18)7-13(17)9-2-3-12(16)11(15)6-9/h2-6H,7H2,1H3
InChIKeyKNMTXPFJEWRTKA-UHFFFAOYSA-N
XLogP3.84
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 53.84
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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Related Compounds

1-(2,5-difluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 43138932
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
N'-(2,5-dichlorobenzoyl)-2-methylfuran-3-carbohydrazide
CID 965552
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
1-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)ethanone
CID 82474239
1-(5-fluoro-2-pyridinyl)-3-(2-methylfuran-3-yl)propane-1,3-dione
CID 83120325
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663401
1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 62913901

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione (CID 43321403) is 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione is Cc1occc1C(=O)CC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
The InChIKey is KNMTXPFJEWRTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO3/c1-8-10(4-5-19-8)14(18)7-13(17)9-2-3-12(16)11(15)6-9/h2-6H,7H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione?
1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione has a molecular weight of 280.68 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2-methylfuran-3-yl)propane-1,3-dione is sourced from PubChem (CID 43321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).