(3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate

C24H28FNO3 — CID 123633673

IUPAC(3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate
SMILESCCCC1CC(CCCC(=O)OCc2ccc(-c3ccccc3)c(F)c2)C(=O)N1
InChIInChI=1S/C24H28FNO3/c1-2-7-20-15-19(24(28)26-20)10-6-11-23(27)29-16-17-12-13-21(22(25)14-17)18-8-4-3-5-9-18/h3-5,8-9,12-14,19-20H,2,6-7,10-11,15-16H2,1H3,(H,26,28)
InChIKeyASGPLOHOGOXFPA-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.01
Rot. Bonds9

About (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate

(3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate (PubChem CID 123633673) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate.

Molecular Properties

Compound Name(3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate
PubChem CID123633673
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name(3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate
SMILESCCCC1CC(CCCC(=O)OCc2ccc(-c3ccccc3)c(F)c2)C(=O)N1
InChIInChI=1S/C24H28FNO3/c1-2-7-20-15-19(24(28)26-20)10-6-11-23(27)29-16-17-12-13-21(22(25)14-17)18-8-4-3-5-9-18/h3-5,8-9,12-14,19-20H,2,6-7,10-11,15-16H2,1H3,(H,26,28)
InChIKeyASGPLOHOGOXFPA-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
CID 21120719
(4-butylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
CID 123547945
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
(3-fluoro-4-phenylphenyl)methyl-[(3S)-2-oxoazetidin-3-yl]carbamic acid
CID 118915559
benzyl heptadecanoate
CID 522569
[3-decanoyloxy-2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxypropyl] decanoate
CID 95242609
[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
CID 139790255
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
CID 66597128
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate?
The IUPAC name of (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate (CID 123633673) is (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate.
What is the SMILES notation for (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate?
The canonical SMILES for (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate is CCCC1CC(CCCC(=O)OCc2ccc(-c3ccccc3)c(F)c2)C(=O)N1.
What is the InChIKey of (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate?
The InChIKey is ASGPLOHOGOXFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-2-7-20-15-19(24(28)26-20)10-6-11-23(27)29-16-17-12-13-21(22(25)14-17)18-8-4-3-5-9-18/h3-5,8-9,12-14,19-20H,2,6-7,10-11,15-16H2,1H3,(H,26,28).
What are the key properties of (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate?
(3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate has a molecular weight of 397.49 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-phenylphenyl)methyl 4-(2-oxo-5-propylpyrrolidin-3-yl)butanoate is sourced from PubChem (CID 123633673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).