3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C21H20FNO5 — CID 46816547

IUPAC3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCCCOc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H20FNO5/c1-13-4-9-17-18(12-13)20(25)23(19(17)24)14(2)21(26)28-11-3-10-27-16-7-5-15(22)6-8-16/h4-9,12,14H,3,10-11H2,1-2H3
InChIKeyKKBCXNOQFBIOAM-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.13
Rot. Bonds7

About 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816547) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816547
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OCCCOc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H20FNO5/c1-13-4-9-17-18(12-13)20(25)23(19(17)24)14(2)21(26)28-11-3-10-27-16-7-5-15(22)6-8-16/h4-9,12,14H,3,10-11H2,1-2H3
InChIKeyKKBCXNOQFBIOAM-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816513
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46527236
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816747
(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51417174
2-(4-methylphenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748040
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375241
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46608728
N-[(2S)-1-aminopropan-2-yl]-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 120509037
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816430
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375265

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816547) is 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(C(C)C(=O)OCCCOc1ccc(F)cc1)C2=O.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is KKBCXNOQFBIOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-13-4-9-17-18(12-13)20(25)23(19(17)24)14(2)21(26)28-11-3-10-27-16-7-5-15(22)6-8-16/h4-9,12,14H,3,10-11H2,1-2H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 385.39 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).