methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate

C21H20F2N2O7 — CID 91484494

IUPACmethyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc([N+](=O)[O-])c3c2O)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O7/c1-3-31-17-9-12(7-8-16(17)32-21(22)23)15(10-18(26)30-2)24-11-13-5-4-6-14(25(28)29)19(13)20(24)27/h4-9,11,15,21,27H,3,10H2,1-2H3
InChIKeyAUPQVVSILUGLMR-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.41
Rot. Bonds9

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

methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate (PubChem CID 91484494) has the molecular formula C21H20F2N2O7 and a molecular weight of 450.39 g/mol. Its IUPAC name is methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
PubChem CID91484494
Molecular FormulaC21H20F2N2O7
Molecular Weight450.39 g/mol
Exact Mass450.12
IUPAC Namemethyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)n2cc3cccc([N+](=O)[O-])c3c2O)ccc1OC(F)F
InChIInChI=1S/C21H20F2N2O7/c1-3-31-17-9-12(7-8-16(17)32-21(22)23)15(10-18(26)30-2)24-11-13-5-4-6-14(25(28)29)19(13)20(24)27/h4-9,11,15,21,27H,3,10H2,1-2H3
InChIKeyAUPQVVSILUGLMR-UHFFFAOYSA-N
XLogP4.41
TPSA113.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
The IUPAC name of methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate (CID 91484494) is methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate is CCOc1cc(C(CC(=O)OC)n2cc3cccc([N+](=O)[O-])c3c2O)ccc1OC(F)F.
What is the InChIKey of methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
The InChIKey is AUPQVVSILUGLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O7/c1-3-31-17-9-12(7-8-16(17)32-21(22)23)15(10-18(26)30-2)24-11-13-5-4-6-14(25(28)29)19(13)20(24)27/h4-9,11,15,21,27H,3,10H2,1-2H3.
What are the key properties of methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate?
methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate has a molecular weight of 450.39 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(1-hydroxy-7-nitroisoindol-2-yl)propanoate is sourced from PubChem (CID 91484494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).