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

C27H27FN2O6 — CID 135175157

IUPACmethyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1O)N1Cc2cccc(NOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C27H27FN2O6/c1-34-27(33)25(21-15-20(28)11-12-23(21)31)30-16-19-9-5-10-22(24(19)26(30)32)29-36-14-6-13-35-17-18-7-3-2-4-8-18/h2-5,7-12,15,25,29,31H,6,13-14,16-17H2,1H3
InChIKeyYATZINHCCGFVMN-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.35
Rot. Bonds11

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

methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate (PubChem CID 135175157) has the molecular formula C27H27FN2O6 and a molecular weight of 494.52 g/mol. Its IUPAC name is methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
PubChem CID135175157
Molecular FormulaC27H27FN2O6
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Namemethyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1O)N1Cc2cccc(NOCCCOCc3ccccc3)c2C1=O
InChIInChI=1S/C27H27FN2O6/c1-34-27(33)25(21-15-20(28)11-12-23(21)31)30-16-19-9-5-10-22(24(19)26(30)32)29-36-14-6-13-35-17-18-7-3-2-4-8-18/h2-5,7-12,15,25,29,31H,6,13-14,16-17H2,1H3
InChIKeyYATZINHCCGFVMN-UHFFFAOYSA-N
XLogP4.35
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.35
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate (CID 135175157) is methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate is COC(=O)C(c1cc(F)ccc1O)N1Cc2cccc(NOCCCOCc3ccccc3)c2C1=O.
What is the InChIKey of methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
The InChIKey is YATZINHCCGFVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O6/c1-34-27(33)25(21-15-20(28)11-12-23(21)31)30-16-19-9-5-10-22(24(19)26(30)32)29-36-14-6-13-35-17-18-7-3-2-4-8-18/h2-5,7-12,15,25,29,31H,6,13-14,16-17H2,1H3.
What are the key properties of methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate?
methyl 2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-4-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate has a molecular weight of 494.52 g/mol, XLogP of 4.35, 11 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-(3-phenylmethoxypropoxyamino)-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 135175157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).