methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate

C20H19NO7 — CID 157063999

IUPACmethyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1ccc(O)c(C#N)c1.COC(=O)Cc1ccc(O)c(C=O)c1
InChIInChI=1S/C10H9NO3.C10H10O4/c2*1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,12H,5H2,1H3;2-4,6,12H,5H2,1H3
InChIKeyABQUAXXEKTXPII-UHFFFAOYSA-N
MW385.37 g/mol
LogP1.90
Rot. Bonds5

About methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate

methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate (PubChem CID 157063999) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate
PubChem CID157063999
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Namemethyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate
SMILESCOC(=O)Cc1ccc(O)c(C#N)c1.COC(=O)Cc1ccc(O)c(C=O)c1
InChIInChI=1S/C10H9NO3.C10H10O4/c2*1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,12H,5H2,1H3;2-4,6,12H,5H2,1H3
InChIKeyABQUAXXEKTXPII-UHFFFAOYSA-N
XLogP1.90
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(2-oxopropyl)benzaldehyde
CID 130776393
methyl 2-(4-bromo-3-cyano-5-hydroxyphenyl)acetate
CID 131568096
methyl 2-(3-bromo-4-cyano-5-formylphenyl)acetate
CID 134634929
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate
CID 66571827
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
CID 134635476
methyl 2-[4-cyano-3-formyl-5-(trifluoromethyl)phenyl]acetate
CID 134658297
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-[5-cyano-4-formyl-2-(trifluoromethyl)phenyl]acetate
CID 134658301
methyl 2-[4-(aminomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134658267
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate?
The IUPAC name of methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate (CID 157063999) is methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate is COC(=O)Cc1ccc(O)c(C#N)c1.COC(=O)Cc1ccc(O)c(C=O)c1.
What is the InChIKey of methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate?
The InChIKey is ABQUAXXEKTXPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C10H10O4/c2*1-14-10(13)5-7-2-3-9(12)8(4-7)6-11/h2-4,12H,5H2,1H3;2-4,6,12H,5H2,1H3.
What are the key properties of methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate?
methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate has a molecular weight of 385.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 157063999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).