methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate

C31H35FN2O6 — CID 135156949

IUPACmethyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1O)N1Cc2cccc(NCCCCOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C31H35FN2O6/c1-38-31(37)29(25-19-24(32)13-14-27(25)35)34-20-23-11-7-12-26(28(23)30(34)36)33-15-5-6-16-39-17-8-18-40-21-22-9-3-2-4-10-22/h2-4,7,9-14,19,29,33,35H,5-6,8,15-18,20-21H2,1H3
InChIKeyGXZGAOQZTDVING-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.22
Rot. Bonds15

About methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate

methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate (PubChem CID 135156949) has the molecular formula C31H35FN2O6 and a molecular weight of 550.63 g/mol. Its IUPAC name is methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
PubChem CID135156949
Molecular FormulaC31H35FN2O6
Molecular Weight550.63 g/mol
Exact Mass550.25
IUPAC Namemethyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1O)N1Cc2cccc(NCCCCOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C31H35FN2O6/c1-38-31(37)29(25-19-24(32)13-14-27(25)35)34-20-23-11-7-12-26(28(23)30(34)36)33-15-5-6-16-39-17-8-18-40-21-22-9-3-2-4-10-22/h2-4,7,9-14,19,29,33,35H,5-6,8,15-18,20-21H2,1H3
InChIKeyGXZGAOQZTDVING-UHFFFAOYSA-N
XLogP5.22
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate (CID 135156949) is methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate is COC(=O)C(c1cc(F)ccc1O)N1Cc2cccc(NCCCCOCCCOCc3ccccc3)c2C1=O.
What is the InChIKey of methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
The InChIKey is GXZGAOQZTDVING-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O6/c1-38-31(37)29(25-19-24(32)13-14-27(25)35)34-20-23-11-7-12-26(28(23)30(34)36)33-15-5-6-16-39-17-8-18-40-21-22-9-3-2-4-10-22/h2-4,7,9-14,19,29,33,35H,5-6,8,15-18,20-21H2,1H3.
What are the key properties of methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate?
methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate has a molecular weight of 550.63 g/mol, XLogP of 5.22, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-[4-(3-phenylmethoxypropoxy)butylamino]-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 135156949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).