methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate

C25H29FN2O7 — CID 135175179

IUPACmethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCO)c2C1=O
InChIInChI=1S/C25H29FN2O7/c1-32-25(31)23(18-14-17(26)9-10-20(18)35-21-8-2-3-12-33-21)28-15-16-6-4-7-19(22(16)24(28)30)27-34-13-5-11-29/h4,6-7,9-10,14,21,23,27,29H,2-3,5,8,11-13,15H2,1H3
InChIKeyJFVZWUNQFCETSX-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.33
Rot. Bonds10

About methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate

methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate (PubChem CID 135175179) has the molecular formula C25H29FN2O7 and a molecular weight of 488.51 g/mol. Its IUPAC name is methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate
PubChem CID135175179
Molecular FormulaC25H29FN2O7
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Namemethyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCO)c2C1=O
InChIInChI=1S/C25H29FN2O7/c1-32-25(31)23(18-14-17(26)9-10-20(18)35-21-8-2-3-12-33-21)28-15-16-6-4-7-19(22(16)24(28)30)27-34-13-5-11-29/h4,6-7,9-10,14,21,23,27,29H,2-3,5,8,11-13,15H2,1H3
InChIKeyJFVZWUNQFCETSX-UHFFFAOYSA-N
XLogP3.33
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate?
The IUPAC name of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate (CID 135175179) is methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate is COC(=O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCO)c2C1=O.
What is the InChIKey of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate?
The InChIKey is JFVZWUNQFCETSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O7/c1-32-25(31)23(18-14-17(26)9-10-20(18)35-21-8-2-3-12-33-21)28-15-16-6-4-7-19(22(16)24(28)30)27-34-13-5-11-29/h4,6-7,9-10,14,21,23,27,29H,2-3,5,8,11-13,15H2,1H3.
What are the key properties of methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate?
methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate has a molecular weight of 488.51 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 135175179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).