1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione

C19H20FNO3 — CID 154748747

IUPAC1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C2CCCN2C(=O)CCC(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C19H20FNO3/c1-13-4-10-18(24-13)16-3-2-12-21(16)19(23)11-9-17(22)14-5-7-15(20)8-6-14/h4-8,10,16H,2-3,9,11-12H2,1H3
InChIKeyKPRDIXOLDXOSCL-UHFFFAOYSA-N
MW329.37 g/mol
LogP4.05
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 154748747) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID154748747
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCc1ccc(C2CCCN2C(=O)CCC(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C19H20FNO3/c1-13-4-10-18(24-13)16-3-2-12-21(16)19(23)11-9-17(22)14-5-7-15(20)8-6-14/h4-8,10,16H,2-3,9,11-12H2,1H3
InChIKeyKPRDIXOLDXOSCL-UHFFFAOYSA-N
XLogP4.05
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 41187797
[3-[(2S)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-oxopropyl]urea
CID 99619252
1-(4-fluorophenyl)-4-(3-methylmorpholin-4-yl)butane-1,4-dione
CID 110309820
1-[4-(4-fluorophenyl)-4-oxobutanoyl]-N-methylpiperidine-2-carboxamide
CID 91792309
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 86951341
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 90564019
1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110410411
1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95981062

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione (CID 154748747) is 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione is Cc1ccc(C2CCCN2C(=O)CCC(=O)c2ccc(F)cc2)o1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is KPRDIXOLDXOSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-13-4-10-18(24-13)16-3-2-12-21(16)19(23)11-9-17(22)14-5-7-15(20)8-6-14/h4-8,10,16H,2-3,9,11-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 329.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 154748747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).