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

C23H24FNO4 — CID 110607731

IUPAC1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)C2CCCN2C(=O)CCC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C23H24FNO4/c1-15-14-16(9-11-21(15)29-2)23(28)19-8-5-13-25(19)22(27)12-10-20(26)17-6-3-4-7-18(17)24/h3-4,6-7,9,11,14,19H,5,8,10,12-13H2,1-2H3
InChIKeyFOQLXQKUYPADAF-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.98
Rot. Bonds7

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

1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 110607731) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID110607731
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESCOc1ccc(C(=O)C2CCCN2C(=O)CCC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C23H24FNO4/c1-15-14-16(9-11-21(15)29-2)23(28)19-8-5-13-25(19)22(27)12-10-20(26)17-6-3-4-7-18(17)24/h3-4,6-7,9,11,14,19H,5,8,10,12-13H2,1-2H3
InChIKeyFOQLXQKUYPADAF-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-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110410411
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
1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625753
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
1-(2-benzoylpyrrolidin-1-yl)-4-(2-chlorophenyl)butane-1,4-dione
CID 110607653
(4-methoxy-3-methylphenyl)-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]methanone
CID 110661749
(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone
CID 110411025
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
ethyl 2-[1-[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 54160082
N-benzyl-1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 110625844

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione (CID 110607731) is 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione is COc1ccc(C(=O)C2CCCN2C(=O)CCC(=O)c2ccccc2F)cc1C.
What is the InChIKey of 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is FOQLXQKUYPADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-15-14-16(9-11-21(15)29-2)23(28)19-8-5-13-25(19)22(27)12-10-20(26)17-6-3-4-7-18(17)24/h3-4,6-7,9,11,14,19H,5,8,10,12-13H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione?
1-(2-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-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110607731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).