methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate

C26H21FN2O5 — CID 55994649

IUPACmethyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O5/c1-34-23(30)14-22(17-9-11-19(27)12-10-17)28-24(31)18-6-4-5-16(13-18)15-29-25(32)20-7-2-3-8-21(20)26(29)33/h2-13,22H,14-15H2,1H3,(H,28,31)
InChIKeyKRJPXGWRFIUNHT-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.66
Rot. Bonds7

About methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55994649) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55994649
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Namemethyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)c1ccc(F)cc1
InChIInChI=1S/C26H21FN2O5/c1-34-23(30)14-22(17-9-11-19(27)12-10-17)28-24(31)18-6-4-5-16(13-18)15-29-25(32)20-7-2-3-8-21(20)26(29)33/h2-13,22H,14-15H2,1H3,(H,28,31)
InChIKeyKRJPXGWRFIUNHT-UHFFFAOYSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 112763749
methyl 3-(4-fluorophenyl)-3-[[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoate
CID 55997635
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
methyl 3-[[3-[(4-fluorophenyl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 46657420
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 7774642
N-(2,4-difluorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9164957
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
methyl 3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 55995055
3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 45338450
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 9482018
(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate
CID 171980317
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate (CID 55994649) is methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is KRJPXGWRFIUNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-34-23(30)14-22(17-9-11-19(27)12-10-17)28-24(31)18-6-4-5-16(13-18)15-29-25(32)20-7-2-3-8-21(20)26(29)33/h2-13,22H,14-15H2,1H3,(H,28,31).
What are the key properties of methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 460.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55994649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).