1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione

C23H24FNO4 — CID 110410411

IUPAC1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)C2CCCN2C(=O)CCC(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C23H24FNO4/c1-15-14-17(7-11-21(15)29-2)23(28)19-4-3-13-25(19)22(27)12-10-20(26)16-5-8-18(24)9-6-16/h5-9,11,14,19H,3-4,10,12-13H2,1-2H3
InChIKeyNTEZCEUGCJMOLM-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.98
Rot. Bonds7

About 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 110410411) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID110410411
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)C2CCCN2C(=O)CCC(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C23H24FNO4/c1-15-14-17(7-11-21(15)29-2)23(28)19-4-3-13-25(19)22(27)12-10-20(26)16-5-8-18(24)9-6-16/h5-9,11,14,19H,3-4,10,12-13H2,1-2H3
InChIKeyNTEZCEUGCJMOLM-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110607731
1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110410975
methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate
CID 110661731
N-tert-butyl-2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carboxamide
CID 110661764
1-[4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110661755
(4-methoxy-3-methylphenyl)-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]methanone
CID 110661749
1-[4-(4-fluorophenyl)-4-oxobutanoyl]-N-methylpiperidine-2-carboxamide
CID 91792309
ethyl 2-(4-fluorobenzoyl)pyrrolidine-1-carboxylate
CID 19772086
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
1-(4-fluorophenyl)-4-[2-(methylaminomethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 119650890
(4-methoxy-3-methylphenyl)-[1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]methanone
CID 110607720
1-(4-fluorophenyl)-4-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]butane-1,4-dione
CID 154748747

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione (CID 110410411) is 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione is COc1ccc(C(=O)C2CCCN2C(=O)CCC(=O)c2ccc(F)cc2)cc1C.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is NTEZCEUGCJMOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-15-14-17(7-11-21(15)29-2)23(28)19-4-3-13-25(19)22(27)12-10-20(26)16-5-8-18(24)9-6-16/h5-9,11,14,19H,3-4,10,12-13H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 397.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110410411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).