methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate

C20H19NO7 — CID 139207305

IUPACmethyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1[C@@H](Oc1ccccc1C#N)C(=O)OC
InChIInChI=1S/C20H19NO7/c1-24-16-9-13(14(19(22)26-3)10-17(16)25-2)18(20(23)27-4)28-15-8-6-5-7-12(15)11-21/h5-10,18H,1-4H3/t18-/m1/s1
InChIKeyXUACSDBVZSBAAZ-GOSISDBHSA-N
MW385.37 g/mol
LogP2.66
Rot. Bonds7

About methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate

methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate (PubChem CID 139207305) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate
PubChem CID139207305
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Namemethyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1[C@@H](Oc1ccccc1C#N)C(=O)OC
InChIInChI=1S/C20H19NO7/c1-24-16-9-13(14(19(22)26-3)10-17(16)25-2)18(20(23)27-4)28-15-8-6-5-7-12(15)11-21/h5-10,18H,1-4H3/t18-/m1/s1
InChIKeyXUACSDBVZSBAAZ-GOSISDBHSA-N
XLogP2.66
TPSA104.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

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CID 21465360
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methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
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methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
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(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-cyanophenoxy)-2-phenylacetamide
CID 7433371
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
CID 107197335
methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate
CID 66515274
methyl 2-[2-cyano-5-[(2,6-dimethylphenyl)methoxy]phenoxy]-2-(2-methylphenyl)acetate
CID 10549771
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 3-(2-cyanophenoxy)butanoate
CID 43536058
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
CID 157481370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate (CID 139207305) is methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1[C@@H](Oc1ccccc1C#N)C(=O)OC.
What is the InChIKey of methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate?
The InChIKey is XUACSDBVZSBAAZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19NO7/c1-24-16-9-13(14(19(22)26-3)10-17(16)25-2)18(20(23)27-4)28-15-8-6-5-7-12(15)11-21/h5-10,18H,1-4H3/t18-/m1/s1.
What are the key properties of methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate?
methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate has a molecular weight of 385.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-(2-cyanophenoxy)-2-methoxy-2-oxoethyl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 139207305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).