methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

C21H22F2N2O5 — CID 91275705

IUPACmethyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc(N)c3c2O)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O5/c1-3-29-17-9-12(7-8-16(17)30-21(22)23)15(10-18(26)28-2)25-11-13-5-4-6-14(24)19(13)20(25)27/h4-9,11,15,21,27H,3,10,24H2,1-2H3
InChIKeyBXQNHXDKXFZABF-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.08
Rot. Bonds8

About methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (PubChem CID 91275705) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
PubChem CID91275705
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Namemethyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc(N)c3c2O)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O5/c1-3-29-17-9-12(7-8-16(17)30-21(22)23)15(10-18(26)28-2)25-11-13-5-4-6-14(24)19(13)20(25)27/h4-9,11,15,21,27H,3,10,24H2,1-2H3
InChIKeyBXQNHXDKXFZABF-UHFFFAOYSA-N
XLogP4.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The IUPAC name of methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (CID 91275705) is methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.
What is the SMILES notation for methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The canonical SMILES for methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is CCOc1cc(C(CC(=O)OC)n2cc3cccc(N)c3c2O)ccc1OC(F)F.
What is the InChIKey of methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The InChIKey is BXQNHXDKXFZABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-3-29-17-9-12(7-8-16(17)30-21(22)23)15(10-18(26)28-2)25-11-13-5-4-6-14(24)19(13)20(25)27/h4-9,11,15,21,27H,3,10,24H2,1-2H3.
What are the key properties of methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate has a molecular weight of 420.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is sourced from PubChem (CID 91275705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).