methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate

C18H11F4NO5 — CID 4663260

IUPACmethyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C18H11F4NO5/c1-28-18(27)9(6-7-2-4-8(24)5-3-7)23-16(25)10-11(17(23)26)13(20)15(22)14(21)12(10)19/h2-5,9,24H,6H2,1H3
InChIKeyIFFYSFBZAPPJIU-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.33
Rot. Bonds4

About methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate

methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 4663260) has the molecular formula C18H11F4NO5 and a molecular weight of 397.28 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID4663260
Molecular FormulaC18H11F4NO5
Molecular Weight397.28 g/mol
Exact Mass397.06
IUPAC Namemethyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O
InChIInChI=1S/C18H11F4NO5/c1-28-18(27)9(6-7-2-4-8(24)5-3-7)23-16(25)10-11(17(23)26)13(20)15(22)14(21)12(10)19/h2-5,9,24H,6H2,1H3
InChIKeyIFFYSFBZAPPJIU-UHFFFAOYSA-N
XLogP2.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735
diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate
CID 101478667
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 3379838

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate (CID 4663260) is methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate is COC(=O)C(Cc1ccc(O)cc1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is IFFYSFBZAPPJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4NO5/c1-28-18(27)9(6-7-2-4-8(24)5-3-7)23-16(25)10-11(17(23)26)13(20)15(22)14(21)12(10)19/h2-5,9,24H,6H2,1H3.
What are the key properties of methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate?
methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 397.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 4663260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).